Molecule SMILES: OC1CC2C3C1C(=O)N23
Rotational constants A, B, C (GHz): 3.0223, 1.63652, 1.39513
Dipole moment mu (Debye): 4.2486
Isotropic polarizability alpha (Bohr^3): 67.28
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): -0.0055
HOMO-LUMO gap (Hartree): 0.2374
Electronic spatial extent r2 (Bohr^2): 940.5
Zero-point vibrational energy (Hartree): 0.125516
Internal energy at 0 K (Hartree): -437.869847
Internal energy at 298.15 K (Hartree): -437.862773
Enthalpy at 298.15 K (Hartree): -437.861829
Free energy at 298.15 K (Hartree): -437.901318
Heat capacity at 298.15 K (cal/mol K): 27.845
Atomization energy at 0 K (kcal/mol): -1615.3870060651
Atomization energy at 298.15 K (kcal/mol): -1625.1686163571
Atomization enthalpy at 298.15 K (kcal/mol): -1634.05853636
Atomization free energy at 298.15 K (kcal/mol): -1505.372755694