Molecule SMILES: O=CC1C2C3C1C(=O)N23
Rotational constants A, B, C (GHz): 4.22638, 1.19304, 1.06237
Dipole moment mu (Debye): 2.9725
Isotropic polarizability alpha (Bohr^3): 66.64
HOMO energy (Hartree): -0.2647
LUMO energy (Hartree): -0.051
HOMO-LUMO gap (Hartree): 0.2137
Electronic spatial extent r2 (Bohr^2): 1077.1524
Zero-point vibrational energy (Hartree): 0.100303
Internal energy at 0 K (Hartree): -436.640953
Internal energy at 298.15 K (Hartree): -436.6339
Enthalpy at 298.15 K (Hartree): -436.632956
Free energy at 298.15 K (Hartree): -436.673005
Heat capacity at 298.15 K (cal/mol K): 26.25
Atomization energy at 0 K (kcal/mol): -1472.0965809331
Atomization energy at 298.15 K (kcal/mol): -1480.1142634261
Atomization enthalpy at 298.15 K (kcal/mol): -1487.818191419
Atomization free energy at 298.15 K (kcal/mol): -1375.8178750631