Molecule SMILES: OC(CN1CC1)C1CN1
Rotational constants A, B, C (GHz): 2.49497, 1.08394, 0.85819
Dipole moment mu (Debye): 1.8503
Isotropic polarizability alpha (Bohr^3): 79.63
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): 0.0674
HOMO-LUMO gap (Hartree): 0.3017
Electronic spatial extent r2 (Bohr^2): 1412.0383
Zero-point vibrational energy (Hartree): 0.182201
Internal energy at 0 K (Hartree): -420.33318
Internal energy at 298.15 K (Hartree): -420.323628
Enthalpy at 298.15 K (Hartree): -420.322684
Free energy at 298.15 K (Hartree): -420.36843
Heat capacity at 298.15 K (cal/mol K): 35.051
Atomization energy at 0 K (kcal/mol): -1893.1764552391
Atomization energy at 298.15 K (kcal/mol): -1905.845861949
Atomization enthalpy at 298.15 K (kcal/mol): -1917.700761977
Atomization free energy at 298.15 K (kcal/mol): -1752.054073702