Molecule SMILES: O=CC12CC1(OC2)C=O
Rotational constants A, B, C (GHz): 2.31638, 1.54632, 1.16073
Dipole moment mu (Debye): 2.3925
Isotropic polarizability alpha (Bohr^3): 69.32
HOMO energy (Hartree): -0.2586
LUMO energy (Hartree): -0.0705
HOMO-LUMO gap (Hartree): 0.1881
Electronic spatial extent r2 (Bohr^2): 1059.3459
Zero-point vibrational energy (Hartree): 0.110071
Internal energy at 0 K (Hartree): -457.736501
Internal energy at 298.15 K (Hartree): -457.728297
Enthalpy at 298.15 K (Hartree): -457.727352
Free energy at 298.15 K (Hartree): -457.769712
Heat capacity at 298.15 K (cal/mol K): 29.41
Atomization energy at 0 K (kcal/mol): -1543.9821294461
Atomization energy at 298.15 K (kcal/mol): -1552.166101824
Atomization enthalpy at 298.15 K (kcal/mol): -1560.462398313
Atomization free energy at 298.15 K (kcal/mol): -1441.7973088681