Molecule SMILES: C1C=Cc2c1onc2O
Rotational constants A, B, C (GHz): 3.46853, 1.58345, 1.09451
Dipole moment mu (Debye): 1.9983
Isotropic polarizability alpha (Bohr^3): 69.42
HOMO energy (Hartree): -0.2212
LUMO energy (Hartree): -0.0201
HOMO-LUMO gap (Hartree): 0.2011
Electronic spatial extent r2 (Bohr^2): 1019.1083
Zero-point vibrational energy (Hartree): 0.102807
Internal energy at 0 K (Hartree): -436.682194
Internal energy at 298.15 K (Hartree): -436.675594
Enthalpy at 298.15 K (Hartree): -436.67465
Free energy at 298.15 K (Hartree): -436.713062
Heat capacity at 298.15 K (cal/mol K): 26.19
Atomization energy at 0 K (kcal/mol): -1497.975679602
Atomization energy at 298.15 K (kcal/mol): -1506.277623672
Atomization enthalpy at 298.15 K (kcal/mol): -1513.981551665
Atomization free energy at 298.15 K (kcal/mol): -1400.954003076