Molecule SMILES: CC1C2N(CC12O)C=O
Rotational constants A, B, C (GHz): 2.83055, 1.27136, 1.05286
Dipole moment mu (Debye): 4.2288
Isotropic polarizability alpha (Bohr^3): 74.18
HOMO energy (Hartree): -0.2315
LUMO energy (Hartree): 0.0238
HOMO-LUMO gap (Hartree): 0.2553
Electronic spatial extent r2 (Bohr^2): 1170.898
Zero-point vibrational energy (Hartree): 0.146298
Internal energy at 0 K (Hartree): -439.065155
Internal energy at 298.15 K (Hartree): -439.056248
Enthalpy at 298.15 K (Hartree): -439.055304
Free energy at 298.15 K (Hartree): -439.098792
Heat capacity at 298.15 K (cal/mol K): 32.969
Atomization energy at 0 K (kcal/mol): -1737.601913923
Atomization energy at 298.15 K (kcal/mol): -1748.010405706
Atomization enthalpy at 298.15 K (kcal/mol): -1758.086317719
Atomization free energy at 298.15 K (kcal/mol): -1615.575886274