Molecule SMILES: CC(=O)CC1CC1CO
Rotational constants A, B, C (GHz): 3.95018, 0.69695, 0.63416
Dipole moment mu (Debye): 1.8991
Isotropic polarizability alpha (Bohr^3): 79.71
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): -0.0118
HOMO-LUMO gap (Hartree): 0.2337
Electronic spatial extent r2 (Bohr^2): 1780.9982
Zero-point vibrational energy (Hartree): 0.179762
Internal energy at 0 K (Hartree): -424.228836
Internal energy at 298.15 K (Hartree): -424.218298
Enthalpy at 298.15 K (Hartree): -424.217354
Free energy at 298.15 K (Hartree): -424.266119
Heat capacity at 298.15 K (cal/mol K): 37.167
Atomization energy at 0 K (kcal/mol): -1988.5747659821
Atomization energy at 298.15 K (kcal/mol): -2000.626076327
Atomization enthalpy at 298.15 K (kcal/mol): -2012.480976355
Atomization free energy at 298.15 K (kcal/mol): -1849.0883004081