Molecule SMILES: CN1CC=C(C)C1C=O
Rotational constants A, B, C (GHz): 2.08071, 1.6033, 0.98288
Dipole moment mu (Debye): 2.6612
Isotropic polarizability alpha (Bohr^3): 82.92
HOMO energy (Hartree): -0.2123
LUMO energy (Hartree): -0.0275
HOMO-LUMO gap (Hartree): 0.1847
Electronic spatial extent r2 (Bohr^2): 1238.0995
Zero-point vibrational energy (Hartree): 0.168786
Internal energy at 0 K (Hartree): -403.160487
Internal energy at 298.15 K (Hartree): -403.150801
Enthalpy at 298.15 K (Hartree): -403.149857
Free energy at 298.15 K (Hartree): -403.195541
Heat capacity at 298.15 K (cal/mol K): 34.63
Atomization energy at 0 K (kcal/mol): -1933.75683476
Atomization energy at 298.15 K (kcal/mol): -1945.4542300291
Atomization enthalpy at 298.15 K (kcal/mol): -1956.716134052
Atomization free energy at 298.15 K (kcal/mol): -1799.505049264