Molecule SMILES: CC(=O)C1C2CC2C1O
Rotational constants A, B, C (GHz): 2.47625, 1.54793, 1.16595
Dipole moment mu (Debye): 3.6461
Isotropic polarizability alpha (Bohr^3): 75.17
HOMO energy (Hartree): -0.2325
LUMO energy (Hartree): -0.0076
HOMO-LUMO gap (Hartree): 0.2249
Electronic spatial extent r2 (Bohr^2): 1108.3722
Zero-point vibrational energy (Hartree): 0.157558
Internal energy at 0 K (Hartree): -423.010448
Internal energy at 298.15 K (Hartree): -423.001352
Enthalpy at 298.15 K (Hartree): -423.000408
Free energy at 298.15 K (Hartree): -423.044679
Heat capacity at 298.15 K (cal/mol K): 33.703
Atomization energy at 0 K (kcal/mol): -1851.8769504041
Atomization energy at 298.15 K (kcal/mol): -1863.056023239
Atomization enthalpy at 298.15 K (kcal/mol): -1873.724931257
Atomization free energy at 298.15 K (kcal/mol): -1723.8462891341