Molecule SMILES: CC12C(O)CN1CC2=O
Rotational constants A, B, C (GHz): 2.07277, 1.63935, 1.59426
Dipole moment mu (Debye): 1.8626
Isotropic polarizability alpha (Bohr^3): 71.73
HOMO energy (Hartree): -0.2302
LUMO energy (Hartree): -0.0288
HOMO-LUMO gap (Hartree): 0.2014
Electronic spatial extent r2 (Bohr^2): 1004.28
Zero-point vibrational energy (Hartree): 0.145808
Internal energy at 0 K (Hartree): -439.055393
Internal energy at 298.15 K (Hartree): -439.046653
Enthalpy at 298.15 K (Hartree): -439.045708
Free energy at 298.15 K (Hartree): -439.088825
Heat capacity at 298.15 K (cal/mol K): 32.699
Atomization energy at 0 K (kcal/mol): -1731.476171065
Atomization energy at 298.15 K (kcal/mol): -1741.989456851
Atomization enthalpy at 298.15 K (kcal/mol): -1752.064741355
Atomization free energy at 298.15 K (kcal/mol): -1609.321504071