Molecule SMILES: CN1C2CC2(O)C1C=O
Rotational constants A, B, C (GHz): 2.00747, 1.70005, 1.09698
Dipole moment mu (Debye): 2.8156
Isotropic polarizability alpha (Bohr^3): 73.63
HOMO energy (Hartree): -0.2186
LUMO energy (Hartree): -0.0356
HOMO-LUMO gap (Hartree): 0.1829
Electronic spatial extent r2 (Bohr^2): 1130.4216
Zero-point vibrational energy (Hartree): 0.145236
Internal energy at 0 K (Hartree): -439.028534
Internal energy at 298.15 K (Hartree): -439.019608
Enthalpy at 298.15 K (Hartree): -439.018664
Free energy at 298.15 K (Hartree): -439.062225
Heat capacity at 298.15 K (cal/mol K): 33.277
Atomization energy at 0 K (kcal/mol): -1714.621906834
Atomization energy at 298.15 K (kcal/mol): -1725.018475946
Atomization enthalpy at 298.15 K (kcal/mol): -1735.094387959
Atomization free energy at 298.15 K (kcal/mol): -1592.629764671