Molecule SMILES: C1CC(C1)(C#N)N2CC2
Rotational constants A, B, C (GHz): 2.48529, 1.47828, 1.18743
Dipole moment mu (Debye): 2.7433
Isotropic polarizability alpha (Bohr^3): 80.13
HOMO energy (Hartree): -0.2543
LUMO energy (Hartree): 0.0222
HOMO-LUMO gap (Hartree): 0.2765
Electronic spatial extent r2 (Bohr^2): 1123.5873
Zero-point vibrational energy (Hartree): 0.159642
Internal energy at 0 K (Hartree): -382.041171
Internal energy at 298.15 K (Hartree): -382.03262
Enthalpy at 298.15 K (Hartree): -382.031676
Free energy at 298.15 K (Hartree): -382.074559
Heat capacity at 298.15 K (cal/mol K): 32.199
Atomization energy at 0 K (kcal/mol): -1846.9566523351
Atomization energy at 298.15 K (kcal/mol): -1858.4777175751
Atomization enthalpy at 298.15 K (kcal/mol): -1869.146625593
Atomization free energy at 298.15 K (kcal/mol): -1718.2928344841