Molecule SMILES: O=CN1CC2OC2C1=O
Rotational constants A, B, C (GHz): 3.29179, 1.46908, 1.11499
Dipole moment mu (Debye): 5.9091
Isotropic polarizability alpha (Bohr^3): 63.32
HOMO energy (Hartree): -0.2541
LUMO energy (Hartree): -0.0447
HOMO-LUMO gap (Hartree): 0.2095
Electronic spatial extent r2 (Bohr^2): 1026.1821
Zero-point vibrational energy (Hartree): 0.101143
Internal energy at 0 K (Hartree): -473.850084
Internal energy at 298.15 K (Hartree): -473.842715
Enthalpy at 298.15 K (Hartree): -473.841771
Free energy at 298.15 K (Hartree): -473.8824
Heat capacity at 298.15 K (cal/mol K): 26.706
Atomization energy at 0 K (kcal/mol): -1466.652312849
Atomization energy at 298.15 K (kcal/mol): -1474.471074989
Atomization enthalpy at 298.15 K (kcal/mol): -1482.175002982
Atomization free energy at 298.15 K (kcal/mol): -1370.283245683