Molecule SMILES: OC1CNC1C=O
Rotational constants A, B, C (GHz): 4.56569, 2.11812, 1.64945
Dipole moment mu (Debye): 3.5421
Isotropic polarizability alpha (Bohr^3): 54.22
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): -0.0326
HOMO-LUMO gap (Hartree): 0.2096
Electronic spatial extent r2 (Bohr^2): 743.652
Zero-point vibrational energy (Hartree): 0.112975
Internal energy at 0 K (Hartree): -361.683558
Internal energy at 298.15 K (Hartree): -361.676566
Enthalpy at 298.15 K (Hartree): -361.675622
Free energy at 298.15 K (Hartree): -361.714981
Heat capacity at 298.15 K (cal/mol K): 24.77
Atomization energy at 0 K (kcal/mol): -1306.18508386
Atomization energy at 298.15 K (kcal/mol): -1314.239789384
Atomization enthalpy at 298.15 K (kcal/mol): -1321.944972395
Atomization free energy at 298.15 K (kcal/mol): -1214.394949867