Molecule SMILES: C1CC1C(=NO)CC#N
Rotational constants A, B, C (GHz): 2.11129, 1.3428, 0.95303
Dipole moment mu (Debye): 3.4955
Isotropic polarizability alpha (Bohr^3): 76.58
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): -0.0128
HOMO-LUMO gap (Hartree): 0.2394
Electronic spatial extent r2 (Bohr^2): 1242.1509
Zero-point vibrational energy (Hartree): 0.135105
Internal energy at 0 K (Hartree): -417.965548
Internal energy at 298.15 K (Hartree): -417.956462
Enthalpy at 298.15 K (Hartree): -417.955517
Free energy at 298.15 K (Hartree): -418.000329
Heat capacity at 298.15 K (cal/mol K): 32.949
Atomization energy at 0 K (kcal/mol): -1663.169306379
Atomization energy at 298.15 K (kcal/mol): -1672.576921307
Atomization enthalpy at 298.15 K (kcal/mol): -1682.059209806
Atomization free energy at 298.15 K (kcal/mol): -1548.494546665