Molecule SMILES: O=CC(=O)C12CN1CC2
Rotational constants A, B, C (GHz): 2.81347, 1.44741, 1.06491
Dipole moment mu (Debye): 2.1688
Isotropic polarizability alpha (Bohr^3): 71.61
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): -0.0993
HOMO-LUMO gap (Hartree): 0.1482
Electronic spatial extent r2 (Bohr^2): 1105.986
Zero-point vibrational energy (Hartree): 0.123111
Internal energy at 0 K (Hartree): -437.850411
Internal energy at 298.15 K (Hartree): -437.842248
Enthalpy at 298.15 K (Hartree): -437.841303
Free energy at 298.15 K (Hartree): -437.883937
Heat capacity at 298.15 K (cal/mol K): 29.579
Atomization energy at 0 K (kcal/mol): -1603.1907411411
Atomization energy at 298.15 K (kcal/mol): -1612.288994132
Atomization enthalpy at 298.15 K (kcal/mol): -1621.178286626
Atomization free energy at 298.15 K (kcal/mol): -1494.466021765