Molecule SMILES: CC1C2OC3C2N1C3=O
Rotational constants A, B, C (GHz): 2.38665, 2.21102, 1.63963
Dipole moment mu (Debye): 3.5752
Isotropic polarizability alpha (Bohr^3): 67.83
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): -0.0264
HOMO-LUMO gap (Hartree): 0.2083
Electronic spatial extent r2 (Bohr^2): 869.1046
Zero-point vibrational energy (Hartree): 0.124803
Internal energy at 0 K (Hartree): -437.835643
Internal energy at 298.15 K (Hartree): -437.828654
Enthalpy at 298.15 K (Hartree): -437.827709
Free energy at 298.15 K (Hartree): -437.866953
Heat capacity at 298.15 K (cal/mol K): 27.24
Atomization energy at 0 K (kcal/mol): -1593.9236882291
Atomization energy at 298.15 K (kcal/mol): -1603.758636786
Atomization enthalpy at 298.15 K (kcal/mol): -1612.64792928
Atomization free energy at 298.15 K (kcal/mol): -1483.8084089091