Molecule SMILES: O=CC1CC(=O)N1C=O
Rotational constants A, B, C (GHz): 2.19768, 1.60046, 1.04467
Dipole moment mu (Debye): 6.3346
Isotropic polarizability alpha (Bohr^3): 65.55
HOMO energy (Hartree): -0.2641
LUMO energy (Hartree): -0.0576
HOMO-LUMO gap (Hartree): 0.2065
Electronic spatial extent r2 (Bohr^2): 1097.3924
Zero-point vibrational energy (Hartree): 0.098874
Internal energy at 0 K (Hartree): -473.864289
Internal energy at 298.15 K (Hartree): -473.855915
Enthalpy at 298.15 K (Hartree): -473.854971
Free energy at 298.15 K (Hartree): -473.898216
Heat capacity at 298.15 K (cal/mol K): 28.688
Atomization energy at 0 K (kcal/mol): -1475.5660781941
Atomization energy at 298.15 K (kcal/mol): -1482.754193789
Atomization enthalpy at 298.15 K (kcal/mol): -1490.458121782
Atomization free energy at 298.15 K (kcal/mol): -1380.207928027