Molecule SMILES: O=CC1CC2C1C1CN21
Rotational constants A, B, C (GHz): 4.19361, 1.10543, 1.03998
Dipole moment mu (Debye): 1.3485
Isotropic polarizability alpha (Bohr^3): 75.99
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): -0.0273
HOMO-LUMO gap (Hartree): 0.2036
Electronic spatial extent r2 (Bohr^2): 1171.2686
Zero-point vibrational energy (Hartree): 0.148046
Internal energy at 0 K (Hartree): -401.878401
Internal energy at 298.15 K (Hartree): -401.870929
Enthalpy at 298.15 K (Hartree): -401.869985
Free energy at 298.15 K (Hartree): -401.910764
Heat capacity at 298.15 K (cal/mol K): 29.078
Atomization energy at 0 K (kcal/mol): -1757.0879509001
Atomization energy at 298.15 K (kcal/mol): -1768.3975456071
Atomization enthalpy at 298.15 K (kcal/mol): -1778.47345762
Atomization free energy at 298.15 K (kcal/mol): -1634.5185004571