Molecule SMILES: CC(C)C1CC(=O)CO1
Rotational constants A, B, C (GHz): 2.89624, 1.12378, 0.93594
Dipole moment mu (Debye): 2.0187
Isotropic polarizability alpha (Bohr^3): 78.33
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): -0.0237
HOMO-LUMO gap (Hartree): 0.2196
Electronic spatial extent r2 (Bohr^2): 1328.1429
Zero-point vibrational energy (Hartree): 0.181032
Internal energy at 0 K (Hartree): -424.258147
Internal energy at 298.15 K (Hartree): -424.248655
Enthalpy at 298.15 K (Hartree): -424.247711
Free energy at 298.15 K (Hartree): -424.292934
Heat capacity at 298.15 K (cal/mol K): 35.224
Atomization energy at 0 K (kcal/mol): -2006.9676822811
Atomization energy at 298.15 K (kcal/mol): -2019.6753670401
Atomization enthalpy at 298.15 K (kcal/mol): -2031.530267068
Atomization free energy at 298.15 K (kcal/mol): -1865.9149542431