Molecule SMILES: CN1C2CC2(O)C1=O
Rotational constants A, B, C (GHz): 3.39093, 2.02549, 1.46209
Dipole moment mu (Debye): 3.1567
Isotropic polarizability alpha (Bohr^3): 62.32
HOMO energy (Hartree): -0.2283
LUMO energy (Hartree): 0.0036
HOMO-LUMO gap (Hartree): 0.2319
Electronic spatial extent r2 (Bohr^2): 857.1607
Zero-point vibrational energy (Hartree): 0.117936
Internal energy at 0 K (Hartree): -399.780443
Internal energy at 298.15 K (Hartree): -399.772767
Enthalpy at 298.15 K (Hartree): -399.771823
Free energy at 298.15 K (Hartree): -399.812211
Heat capacity at 298.15 K (cal/mol K): 28.207
Atomization energy at 0 K (kcal/mol): -1463.133242377
Atomization energy at 298.15 K (kcal/mol): -1471.647911998
Atomization enthalpy at 298.15 K (kcal/mol): -1479.945463505
Atomization free energy at 298.15 K (kcal/mol): -1362.432480584