Molecule SMILES: N=C1OCC2CC12
Rotational constants A, B, C (GHz): 4.88676, 2.93489, 2.11901
Dipole moment mu (Debye): 3.2311
Isotropic polarizability alpha (Bohr^3): 58.54
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): 0.0267
HOMO-LUMO gap (Hartree): 0.2792
Electronic spatial extent r2 (Bohr^2): 624.8486
Zero-point vibrational energy (Hartree): 0.116025
Internal energy at 0 K (Hartree): -324.584396
Internal energy at 298.15 K (Hartree): -324.578789
Enthalpy at 298.15 K (Hartree): -324.577844
Free energy at 298.15 K (Hartree): -324.613678
Heat capacity at 298.15 K (cal/mol K): 21.695
Atomization energy at 0 K (kcal/mol): -1380.635889165
Atomization energy at 298.15 K (kcal/mol): -1389.560322163
Atomization enthalpy at 298.15 K (kcal/mol): -1397.264877665
Atomization free energy at 298.15 K (kcal/mol): -1287.758282075