Molecule SMILES: CC1CC(=O)COCO1
Rotational constants A, B, C (GHz): 2.29349, 1.54385, 0.99681
Dipole moment mu (Debye): 2.369
Isotropic polarizability alpha (Bohr^3): 72.27
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): -0.0223
HOMO-LUMO gap (Hartree): 0.2179
Electronic spatial extent r2 (Bohr^2): 1193.0295
Zero-point vibrational energy (Hartree): 0.158939
Internal energy at 0 K (Hartree): -460.180002
Internal energy at 298.15 K (Hartree): -460.171336
Enthalpy at 298.15 K (Hartree): -460.170392
Free energy at 298.15 K (Hartree): -460.213634
Heat capacity at 298.15 K (cal/mol K): 32.356
Atomization energy at 0 K (kcal/mol): -1821.5977586271
Atomization energy at 298.15 K (kcal/mol): -1833.046032823
Atomization enthalpy at 298.15 K (kcal/mol): -1843.714940841
Atomization free energy at 298.15 K (kcal/mol): -1692.935195794