Molecule SMILES: OCC12NC1CCC2=O
Rotational constants A, B, C (GHz): 2.71277, 1.55419, 1.13157
Dipole moment mu (Debye): 3.6104
Isotropic polarizability alpha (Bohr^3): 71.65
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): -0.0277
HOMO-LUMO gap (Hartree): 0.2129
Electronic spatial extent r2 (Bohr^2): 1088.7422
Zero-point vibrational energy (Hartree): 0.148739
Internal energy at 0 K (Hartree): -439.089133
Internal energy at 298.15 K (Hartree): -439.081016
Enthalpy at 298.15 K (Hartree): -439.080071
Free energy at 298.15 K (Hartree): -439.12188
Heat capacity at 298.15 K (cal/mol K): 31.092
Atomization energy at 0 K (kcal/mol): -1752.648324725
Atomization energy at 298.15 K (kcal/mol): -1763.552548618
Atomization enthalpy at 298.15 K (kcal/mol): -1773.627833122
Atomization free energy at 298.15 K (kcal/mol): -1630.063814066