Molecule SMILES: OC1C(CC1=O)C1CN1
Rotational constants A, B, C (GHz): 3.40994, 1.02426, 0.83404
Dipole moment mu (Debye): 0.9204
Isotropic polarizability alpha (Bohr^3): 73.5
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): -0.0315
HOMO-LUMO gap (Hartree): 0.2128
Electronic spatial extent r2 (Bohr^2): 1345.3591
Zero-point vibrational energy (Hartree): 0.146479
Internal energy at 0 K (Hartree): -439.053183
Internal energy at 298.15 K (Hartree): -439.044237
Enthalpy at 298.15 K (Hartree): -439.043292
Free energy at 298.15 K (Hartree): -439.087527
Heat capacity at 298.15 K (cal/mol K): 32.541
Atomization energy at 0 K (kcal/mol): -1730.0893761751
Atomization energy at 298.15 K (kcal/mol): -1740.4733951071
Atomization enthalpy at 298.15 K (kcal/mol): -1750.548679611
Atomization free energy at 298.15 K (kcal/mol): -1608.5069973891