Molecule SMILES: O=CC1C2CC1N2C=O
Rotational constants A, B, C (GHz): 5.8244, 0.94891, 0.9357
Dipole moment mu (Debye): 2.0166
Isotropic polarizability alpha (Bohr^3): 71.87
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): -0.0471
HOMO-LUMO gap (Hartree): 0.1981
Electronic spatial extent r2 (Bohr^2): 1232.0967
Zero-point vibrational energy (Hartree): 0.123284
Internal energy at 0 K (Hartree): -437.832462
Internal energy at 298.15 K (Hartree): -437.824625
Enthalpy at 298.15 K (Hartree): -437.823681
Free energy at 298.15 K (Hartree): -437.865367
Heat capacity at 298.15 K (cal/mol K): 28.593
Atomization energy at 0 K (kcal/mol): -1591.9275821001
Atomization energy at 298.15 K (kcal/mol): -1601.2304030251
Atomization enthalpy at 298.15 K (kcal/mol): -1610.120323028
Atomization free energy at 298.15 K (kcal/mol): -1482.8131796351