Molecule SMILES: OC12COC1C2NC=O
Rotational constants A, B, C (GHz): 2.59249, 1.49771, 1.21416
Dipole moment mu (Debye): 2.1997
Isotropic polarizability alpha (Bohr^3): 64.91
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): 0.0169
HOMO-LUMO gap (Hartree): 0.2605
Electronic spatial extent r2 (Bohr^2): 1038.948
Zero-point vibrational energy (Hartree): 0.123442
Internal energy at 0 K (Hartree): -474.987614
Internal energy at 298.15 K (Hartree): -474.979271
Enthalpy at 298.15 K (Hartree): -474.978327
Free energy at 298.15 K (Hartree): -475.021176
Heat capacity at 298.15 K (cal/mol K): 30.579
Atomization energy at 0 K (kcal/mol): -1552.6110057051
Atomization energy at 298.15 K (kcal/mol): -1561.595679567
Atomization enthalpy at 298.15 K (kcal/mol): -1570.48559957
Atomization free energy at 298.15 K (kcal/mol): -1443.652852981