Molecule SMILES: CN1C2CC(O)(C2)C1=O
Rotational constants A, B, C (GHz): 2.60748, 1.76965, 1.27216
Dipole moment mu (Debye): 3.5303
Isotropic polarizability alpha (Bohr^3): 72.65
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): 0.0233
HOMO-LUMO gap (Hartree): 0.2627
Electronic spatial extent r2 (Bohr^2): 1018.1034
Zero-point vibrational energy (Hartree): 0.148371
Internal energy at 0 K (Hartree): -439.097746
Internal energy at 298.15 K (Hartree): -439.089585
Enthalpy at 298.15 K (Hartree): -439.088641
Free energy at 298.15 K (Hartree): -439.130605
Heat capacity at 298.15 K (cal/mol K): 31.173
Atomization energy at 0 K (kcal/mol): -1758.053059742
Atomization energy at 298.15 K (kcal/mol): -1768.929673239
Atomization enthalpy at 298.15 K (kcal/mol): -1779.005585252
Atomization free energy at 298.15 K (kcal/mol): -1635.538830091