Molecule SMILES: CC1C2C3C(O)C1N23
Rotational constants A, B, C (GHz): 2.77041, 2.69357, 1.77986
Dipole moment mu (Debye): 1.6021
Isotropic polarizability alpha (Bohr^3): 66.9
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): 0.0581
HOMO-LUMO gap (Hartree): 0.3048
Electronic spatial extent r2 (Bohr^2): 790.6332
Zero-point vibrational energy (Hartree): 0.143188
Internal energy at 0 K (Hartree): -363.800656
Internal energy at 298.15 K (Hartree): -363.793637
Enthalpy at 298.15 K (Hartree): -363.792693
Free energy at 298.15 K (Hartree): -363.831458
Heat capacity at 298.15 K (cal/mol K): 27.442
Atomization energy at 0 K (kcal/mol): -1612.1503146431
Atomization energy at 298.15 K (kcal/mol): -1622.8549906741
Atomization enthalpy at 298.15 K (kcal/mol): -1632.338534191
Atomization free energy at 298.15 K (kcal/mol): -1497.7284410561