Molecule SMILES: OC12CC3(O)C1C2C3=O
Rotational constants A, B, C (GHz): 2.97117, 1.56442, 1.23164
Dipole moment mu (Debye): 3.8111
Isotropic polarizability alpha (Bohr^3): 65.55
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): 0.0009
HOMO-LUMO gap (Hartree): 0.2412
Electronic spatial extent r2 (Bohr^2): 988.4894
Zero-point vibrational energy (Hartree): 0.110879
Internal energy at 0 K (Hartree): -457.719086
Internal energy at 298.15 K (Hartree): -457.711409
Enthalpy at 298.15 K (Hartree): -457.710465
Free energy at 298.15 K (Hartree): -457.75077
Heat capacity at 298.15 K (cal/mol K): 30.284
Atomization energy at 0 K (kcal/mol): -1533.0540602111
Atomization energy at 298.15 K (kcal/mol): -1541.568729832
Atomization enthalpy at 298.15 K (kcal/mol): -1549.86565383
Atomization free energy at 298.15 K (kcal/mol): -1429.91103339