Molecule SMILES: CC1C2C3NC3C1C2=O
Rotational constants A, B, C (GHz): 2.76481, 1.73992, 1.38613
Dipole moment mu (Debye): 2.254
Isotropic polarizability alpha (Bohr^3): 74.98
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): 0.0016
HOMO-LUMO gap (Hartree): 0.2389
Electronic spatial extent r2 (Bohr^2): 974.7075
Zero-point vibrational energy (Hartree): 0.14898
Internal energy at 0 K (Hartree): -401.903594
Internal energy at 298.15 K (Hartree): -401.896006
Enthalpy at 298.15 K (Hartree): -401.895061
Free energy at 298.15 K (Hartree): -401.936785
Heat capacity at 298.15 K (cal/mol K): 29.511
Atomization energy at 0 K (kcal/mol): -1772.896785137
Atomization energy at 298.15 K (kcal/mol): -1784.1335888001
Atomization enthalpy at 298.15 K (kcal/mol): -1794.208873304
Atomization free energy at 298.15 K (kcal/mol): -1650.846912146