Molecule SMILES: CCN=COC1CC1O
Rotational constants A, B, C (GHz): 3.71455, 0.74806, 0.70972
Dipole moment mu (Debye): 2.3199
Isotropic polarizability alpha (Bohr^3): 79.99
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): 0.0201
HOMO-LUMO gap (Hartree): 0.2569
Electronic spatial extent r2 (Bohr^2): 1688.8135
Zero-point vibrational energy (Hartree): 0.168245
Internal energy at 0 K (Hartree): -440.251541
Internal energy at 298.15 K (Hartree): -440.241501
Enthalpy at 298.15 K (Hartree): -440.240557
Free energy at 298.15 K (Hartree): -440.287775
Heat capacity at 298.15 K (cal/mol K): 36.097
Atomization energy at 0 K (kcal/mol): -1854.218186483
Atomization energy at 298.15 K (kcal/mol): -1865.692816057
Atomization enthalpy at 298.15 K (kcal/mol): -1876.95472008
Atomization free energy at 298.15 K (kcal/mol): -1720.450837935