Molecule SMILES: CC1C2(O)C3NC3C12O
Rotational constants A, B, C (GHz): 1.81462, 1.68816, 1.61567
Dipole moment mu (Debye): 1.2623
Isotropic polarizability alpha (Bohr^3): 72.19
HOMO energy (Hartree): -0.1988
LUMO energy (Hartree): 0.0654
HOMO-LUMO gap (Hartree): 0.2641
Electronic spatial extent r2 (Bohr^2): 1026.1275
Zero-point vibrational energy (Hartree): 0.144788
Internal energy at 0 K (Hartree): -438.973127
Internal energy at 298.15 K (Hartree): -438.963961
Enthalpy at 298.15 K (Hartree): -438.963016
Free energy at 298.15 K (Hartree): -439.006715
Heat capacity at 298.15 K (cal/mol K): 34.564
Atomization energy at 0 K (kcal/mol): -1679.853515671
Atomization energy at 298.15 K (kcal/mol): -1690.099482623
Atomization enthalpy at 298.15 K (kcal/mol): -1700.174767127
Atomization free energy at 298.15 K (kcal/mol): -1557.796740081