Molecule SMILES: CC12CC3C(OC13)C2=O
Rotational constants A, B, C (GHz): 2.38576, 2.03457, 1.6384
Dipole moment mu (Debye): 3.2689
Isotropic polarizability alpha (Bohr^3): 70.93
HOMO energy (Hartree): -0.2267
LUMO energy (Hartree): -0.0183
HOMO-LUMO gap (Hartree): 0.2084
Electronic spatial extent r2 (Bohr^2): 903.1291
Zero-point vibrational energy (Hartree): 0.136442
Internal energy at 0 K (Hartree): -421.796731
Internal energy at 298.15 K (Hartree): -421.789559
Enthalpy at 298.15 K (Hartree): -421.788615
Free energy at 298.15 K (Hartree): -421.828086
Heat capacity at 298.15 K (cal/mol K): 28.475
Atomization energy at 0 K (kcal/mol): -1718.1102293651
Atomization energy at 298.15 K (kcal/mol): -1728.7195240281
Atomization enthalpy at 298.15 K (kcal/mol): -1738.202440036
Atomization free energy at 298.15 K (kcal/mol): -1601.645813983