Molecule SMILES: CC1(O)C2N=COC12C
Rotational constants A, B, C (GHz): 2.39455, 1.79359, 1.39019
Dipole moment mu (Debye): 0.859
Isotropic polarizability alpha (Bohr^3): 71.52
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): 0.0138
HOMO-LUMO gap (Hartree): 0.2451
Electronic spatial extent r2 (Bohr^2): 996.6852
Zero-point vibrational energy (Hartree): 0.14618
Internal energy at 0 K (Hartree): -439.083481
Internal energy at 298.15 K (Hartree): -439.074762
Enthalpy at 298.15 K (Hartree): -439.073818
Free energy at 298.15 K (Hartree): -439.116202
Heat capacity at 298.15 K (cal/mol K): 33.219
Atomization energy at 0 K (kcal/mol): -1749.1016438571
Atomization energy at 298.15 K (kcal/mol): -1759.6281073321
Atomization enthalpy at 298.15 K (kcal/mol): -1769.7040193451
Atomization free energy at 298.15 K (kcal/mol): -1626.500817964