Molecule SMILES: CCC1(C)CC(=O)CO1
Rotational constants A, B, C (GHz): 3.44452, 1.04949, 1.00681
Dipole moment mu (Debye): 2.1539
Isotropic polarizability alpha (Bohr^3): 78.49
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): -0.0223
HOMO-LUMO gap (Hartree): 0.2188
Electronic spatial extent r2 (Bohr^2): 1296.0747
Zero-point vibrational energy (Hartree): 0.180625
Internal energy at 0 K (Hartree): -424.262244
Internal energy at 298.15 K (Hartree): -424.252777
Enthalpy at 298.15 K (Hartree): -424.251833
Free energy at 298.15 K (Hartree): -424.296425
Heat capacity at 298.15 K (cal/mol K): 35.766
Atomization energy at 0 K (kcal/mol): -2009.5385866541
Atomization energy at 298.15 K (kcal/mol): -2022.2619591381
Atomization enthalpy at 298.15 K (kcal/mol): -2034.116859166
Atomization free energy at 298.15 K (kcal/mol): -1868.1055881621