Molecule SMILES: CC1C(C=O)C(=O)N1C
Rotational constants A, B, C (GHz): 2.34816, 1.45483, 0.99825
Dipole moment mu (Debye): 3.4086
Isotropic polarizability alpha (Bohr^3): 75.23
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): -0.0303
HOMO-LUMO gap (Hartree): 0.2188
Electronic spatial extent r2 (Bohr^2): 1198.266
Zero-point vibrational energy (Hartree): 0.145365
Internal energy at 0 K (Hartree): -439.119725
Internal energy at 298.15 K (Hartree): -439.110009
Enthalpy at 298.15 K (Hartree): -439.109065
Free energy at 298.15 K (Hartree): -439.155196
Heat capacity at 298.15 K (cal/mol K): 33.487
Atomization energy at 0 K (kcal/mol): -1771.8450800531
Atomization energy at 298.15 K (kcal/mol): -1781.745917055
Atomization enthalpy at 298.15 K (kcal/mol): -1791.821829068
Atomization free energy at 298.15 K (kcal/mol): -1650.96990391