Molecule SMILES: CC(O)CC1C(C)C1C
Rotational constants A, B, C (GHz): 2.59546, 0.95787, 0.82345
Dipole moment mu (Debye): 1.3274
Isotropic polarizability alpha (Bohr^3): 89.37
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): 0.0686
HOMO-LUMO gap (Hartree): 0.3186
Electronic spatial extent r2 (Bohr^2): 1561.2065
Zero-point vibrational energy (Hartree): 0.226706
Internal energy at 0 K (Hartree): -389.485785
Internal energy at 298.15 K (Hartree): -389.474562
Enthalpy at 298.15 K (Hartree): -389.473617
Free energy at 298.15 K (Hartree): -389.522119
Heat capacity at 298.15 K (cal/mol K): 41.539
Atomization energy at 0 K (kcal/mol): -2285.8031889581
Atomization energy at 298.15 K (kcal/mol): -2300.979494123
Atomization enthalpy at 298.15 K (kcal/mol): -2315.205750662
Atomization free energy at 298.15 K (kcal/mol): -2119.235317471