Molecule SMILES: CC1CCOC(C=O)=N1
Rotational constants A, B, C (GHz): 3.12426, 1.18128, 0.89857
Dipole moment mu (Debye): 3.9995
Isotropic polarizability alpha (Bohr^3): 76.31
HOMO energy (Hartree): -0.2547
LUMO energy (Hartree): -0.0612
HOMO-LUMO gap (Hartree): 0.1935
Electronic spatial extent r2 (Bohr^2): 1285.4147
Zero-point vibrational energy (Hartree): 0.147732
Internal energy at 0 K (Hartree): -439.114563
Internal energy at 298.15 K (Hartree): -439.106031
Enthalpy at 298.15 K (Hartree): -439.105087
Free energy at 298.15 K (Hartree): -439.148028
Heat capacity at 298.15 K (cal/mol K): 31.336
Atomization energy at 0 K (kcal/mol): -1768.6058785951
Atomization energy at 298.15 K (kcal/mol): -1779.249686253
Atomization enthalpy at 298.15 K (kcal/mol): -1789.3255982661
Atomization free energy at 298.15 K (kcal/mol): -1646.4719193981