Molecule SMILES: N=C1OC2(CC2)C1C=O
Rotational constants A, B, C (GHz): 2.0797, 1.78972, 1.08431
Dipole moment mu (Debye): 1.9501
Isotropic polarizability alpha (Bohr^3): 71.45
HOMO energy (Hartree): -0.2574
LUMO energy (Hartree): -0.0386
HOMO-LUMO gap (Hartree): 0.2188
Electronic spatial extent r2 (Bohr^2): 1097.352
Zero-point vibrational energy (Hartree): 0.122558
Internal energy at 0 K (Hartree): -437.870892
Internal energy at 298.15 K (Hartree): -437.862667
Enthalpy at 298.15 K (Hartree): -437.861723
Free energy at 298.15 K (Hartree): -437.904272
Heat capacity at 298.15 K (cal/mol K): 30.233
Atomization energy at 0 K (kcal/mol): -1616.0427529701
Atomization energy at 298.15 K (kcal/mol): -1625.1021004031
Atomization enthalpy at 298.15 K (kcal/mol): -1633.992020406
Atomization free energy at 298.15 K (kcal/mol): -1507.22641728