Molecule SMILES: O=CC1C2C3N1C2C3=O
Rotational constants A, B, C (GHz): 5.07867, 1.16074, 1.07223
Dipole moment mu (Debye): 3.1384
Isotropic polarizability alpha (Bohr^3): 67.05
HOMO energy (Hartree): -0.262
LUMO energy (Hartree): -0.059
HOMO-LUMO gap (Hartree): 0.2031
Electronic spatial extent r2 (Bohr^2): 1069.4469
Zero-point vibrational energy (Hartree): 0.099681
Internal energy at 0 K (Hartree): -436.592752
Internal energy at 298.15 K (Hartree): -436.585627
Enthalpy at 298.15 K (Hartree): -436.584683
Free energy at 298.15 K (Hartree): -436.624937
Heat capacity at 298.15 K (cal/mol K): 26.228
Atomization energy at 0 K (kcal/mol): -1441.8500196241
Atomization energy at 298.15 K (kcal/mol): -1449.8225214691
Atomization enthalpy at 298.15 K (kcal/mol): -1457.526449462
Atomization free energy at 298.15 K (kcal/mol): -1345.654772451