Molecule SMILES: CC1(O)CN2CC12C=O
Rotational constants A, B, C (GHz): 2.55665, 1.46385, 1.23024
Dipole moment mu (Debye): 5.0271
Isotropic polarizability alpha (Bohr^3): 73.04
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): -0.0354
HOMO-LUMO gap (Hartree): 0.2062
Electronic spatial extent r2 (Bohr^2): 1082.6794
Zero-point vibrational energy (Hartree): 0.145088
Internal energy at 0 K (Hartree): -439.043931
Internal energy at 298.15 K (Hartree): -439.034984
Enthalpy at 298.15 K (Hartree): -439.03404
Free energy at 298.15 K (Hartree): -439.077203
Heat capacity at 298.15 K (cal/mol K): 33.606
Atomization energy at 0 K (kcal/mol): -1724.283662907
Atomization energy at 298.15 K (kcal/mol): -1734.66705433
Atomization enthalpy at 298.15 K (kcal/mol): -1744.742966343
Atomization free energy at 298.15 K (kcal/mol): -1602.028594473