Molecule SMILES: CC1(C#N)C2C3CC2N13
Rotational constants A, B, C (GHz): 3.40545, 1.52516, 1.2186
Dipole moment mu (Debye): 4.4216
Isotropic polarizability alpha (Bohr^3): 77.11
HOMO energy (Hartree): -0.2528
LUMO energy (Hartree): 0.0136
HOMO-LUMO gap (Hartree): 0.2664
Electronic spatial extent r2 (Bohr^2): 1025.1851
Zero-point vibrational energy (Hartree): 0.136058
Internal energy at 0 K (Hartree): -380.786363
Internal energy at 298.15 K (Hartree): -380.778841
Enthalpy at 298.15 K (Hartree): -380.777897
Free energy at 298.15 K (Hartree): -380.818093
Heat capacity at 298.15 K (cal/mol K): 29.406
Atomization energy at 0 K (kcal/mol): -1687.404958977
Atomization energy at 298.15 K (kcal/mol): -1697.7946254901
Atomization enthalpy at 298.15 K (kcal/mol): -1707.277541498
Atomization free energy at 298.15 K (kcal/mol): -1571.071692976