Molecule SMILES: CC1(C)C2CC(C#N)N12
Rotational constants A, B, C (GHz): 2.7902, 1.39524, 1.15885
Dipole moment mu (Debye): 3.9549
Isotropic polarizability alpha (Bohr^3): 79.89
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): 0.0108
HOMO-LUMO gap (Hartree): 0.2583
Electronic spatial extent r2 (Bohr^2): 1126.3977
Zero-point vibrational energy (Hartree): 0.158782
Internal energy at 0 K (Hartree): -382.042821
Internal energy at 298.15 K (Hartree): -382.034067
Enthalpy at 298.15 K (Hartree): -382.033123
Free energy at 298.15 K (Hartree): -382.075753
Heat capacity at 298.15 K (cal/mol K): 33.475
Atomization energy at 0 K (kcal/mol): -1847.9920421851
Atomization energy at 298.15 K (kcal/mol): -1859.3857230981
Atomization enthalpy at 298.15 K (kcal/mol): -1870.054631116
Atomization free energy at 298.15 K (kcal/mol): -1719.0420802301