Molecule SMILES: CC1CC(C=O)C(C)O1
Rotational constants A, B, C (GHz): 2.56798, 1.20626, 0.93689
Dipole moment mu (Debye): 2.511
Isotropic polarizability alpha (Bohr^3): 79.73
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): -0.0221
HOMO-LUMO gap (Hartree): 0.2229
Electronic spatial extent r2 (Bohr^2): 1318.5751
Zero-point vibrational energy (Hartree): 0.1813
Internal energy at 0 K (Hartree): -424.254193
Internal energy at 298.15 K (Hartree): -424.24465
Enthalpy at 298.15 K (Hartree): -424.243705
Free energy at 298.15 K (Hartree): -424.289244
Heat capacity at 298.15 K (cal/mol K): 34.991
Atomization energy at 0 K (kcal/mol): -2004.4865116951
Atomization energy at 298.15 K (kcal/mol): -2017.162193495
Atomization enthalpy at 298.15 K (kcal/mol): -2029.016466014
Atomization free energy at 298.15 K (kcal/mol): -1863.5994460331