Molecule SMILES: N=C1OCC2(CC2)C1=O
Rotational constants A, B, C (GHz): 3.01822, 1.53308, 1.11216
Dipole moment mu (Debye): 4.8657
Isotropic polarizability alpha (Bohr^3): 72.79
HOMO energy (Hartree): -0.2557
LUMO energy (Hartree): -0.0656
HOMO-LUMO gap (Hartree): 0.1901
Electronic spatial extent r2 (Bohr^2): 1066.1779
Zero-point vibrational energy (Hartree): 0.124949
Internal energy at 0 K (Hartree): -437.902846
Internal energy at 298.15 K (Hartree): -437.89507
Enthalpy at 298.15 K (Hartree): -437.894125
Free energy at 298.15 K (Hartree): -437.935788
Heat capacity at 298.15 K (cal/mol K): 29.011
Atomization energy at 0 K (kcal/mol): -1636.0941755561
Atomization energy at 298.15 K (kcal/mol): -1645.43527453
Atomization enthalpy at 298.15 K (kcal/mol): -1654.324567024
Atomization free energy at 298.15 K (kcal/mol): -1527.002990924