Molecule SMILES: CC1(O)C2C3C1C(=O)N23
Rotational constants A, B, C (GHz): 3.09061, 1.65807, 1.39446
Dipole moment mu (Debye): 5.2985
Isotropic polarizability alpha (Bohr^3): 67.79
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): 0.005
HOMO-LUMO gap (Hartree): 0.25
Electronic spatial extent r2 (Bohr^2): 946.9218
Zero-point vibrational energy (Hartree): 0.122918
Internal energy at 0 K (Hartree): -437.842436
Internal energy at 298.15 K (Hartree): -437.834753
Enthalpy at 298.15 K (Hartree): -437.833809
Free energy at 298.15 K (Hartree): -437.874172
Heat capacity at 298.15 K (cal/mol K): 30.092
Atomization energy at 0 K (kcal/mol): -1598.1863568661
Atomization energy at 298.15 K (kcal/mol): -1607.585814177
Atomization enthalpy at 298.15 K (kcal/mol): -1616.47573418
Atomization free energy at 298.15 K (kcal/mol): -1488.33839638