Molecule SMILES: O=C1NC=C2CCC2O1
Rotational constants A, B, C (GHz): 3.8518, 1.40594, 1.08214
Dipole moment mu (Debye): 4.4287
Isotropic polarizability alpha (Bohr^3): 72.75
HOMO energy (Hartree): -0.222
LUMO energy (Hartree): -0.0045
HOMO-LUMO gap (Hartree): 0.2175
Electronic spatial extent r2 (Bohr^2): 1069.753
Zero-point vibrational energy (Hartree): 0.126643
Internal energy at 0 K (Hartree): -437.916958
Internal energy at 298.15 K (Hartree): -437.909825
Enthalpy at 298.15 K (Hartree): -437.908881
Free energy at 298.15 K (Hartree): -437.948623
Heat capacity at 298.15 K (cal/mol K): 27.782
Atomization energy at 0 K (kcal/mol): -1644.9495825641
Atomization energy at 298.15 K (kcal/mol): -1654.6941698251
Atomization enthalpy at 298.15 K (kcal/mol): -1663.584089828
Atomization free energy at 298.15 K (kcal/mol): -1535.057068939