Molecule SMILES: OCC12NC1C=CC2=O
Rotational constants A, B, C (GHz): 2.74975, 1.58076, 1.13907
Dipole moment mu (Debye): 3.2111
Isotropic polarizability alpha (Bohr^3): 70.31
HOMO energy (Hartree): -0.2325
LUMO energy (Hartree): -0.0572
HOMO-LUMO gap (Hartree): 0.1753
Electronic spatial extent r2 (Bohr^2): 1049.945
Zero-point vibrational energy (Hartree): 0.124834
Internal energy at 0 K (Hartree): -437.875267
Internal energy at 298.15 K (Hartree): -437.867276
Enthalpy at 298.15 K (Hartree): -437.866332
Free energy at 298.15 K (Hartree): -437.907848
Heat capacity at 298.15 K (cal/mol K): 29.899
Atomization energy at 0 K (kcal/mol): -1618.7881048451
Atomization energy at 298.15 K (kcal/mol): -1627.9942893841
Atomization enthalpy at 298.15 K (kcal/mol): -1636.884209387
Atomization free energy at 298.15 K (kcal/mol): -1509.470389464