Molecule SMILES: CC1C(O)C2C1NC2=O
Rotational constants A, B, C (GHz): 2.48615, 1.60908, 1.33264
Dipole moment mu (Debye): 4.8404
Isotropic polarizability alpha (Bohr^3): 71.81
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): 0.0305
HOMO-LUMO gap (Hartree): 0.2705
Electronic spatial extent r2 (Bohr^2): 1026.9074
Zero-point vibrational energy (Hartree): 0.14753
Internal energy at 0 K (Hartree): -439.087454
Internal energy at 298.15 K (Hartree): -439.078937
Enthalpy at 298.15 K (Hartree): -439.077993
Free energy at 298.15 K (Hartree): -439.12057
Heat capacity at 298.15 K (cal/mol K): 32.195
Atomization energy at 0 K (kcal/mol): -1751.5947371141
Atomization energy at 298.15 K (kcal/mol): -1762.247957407
Atomization enthalpy at 298.15 K (kcal/mol): -1772.32386942
Atomization free energy at 298.15 K (kcal/mol): -1629.241777276