Molecule SMILES: CC(CO)C1CC1
Rotational constants A, B, C (GHz): 4.79857, 1.58763, 1.30339
Dipole moment mu (Debye): 1.3695
Isotropic polarizability alpha (Bohr^3): 67.46
HOMO energy (Hartree): -0.2621
LUMO energy (Hartree): 0.0794
HOMO-LUMO gap (Hartree): 0.3416
Electronic spatial extent r2 (Bohr^2): 958.9579
Zero-point vibrational energy (Hartree): 0.170683
Internal energy at 0 K (Hartree): -310.904304
Internal energy at 298.15 K (Hartree): -310.895919
Enthalpy at 298.15 K (Hartree): -310.894975
Free energy at 298.15 K (Hartree): -310.93685
Heat capacity at 298.15 K (cal/mol K): 30.547
Atomization energy at 0 K (kcal/mol): -1729.299969853
Atomization energy at 298.15 K (kcal/mol): -1740.924574078
Atomization enthalpy at 298.15 K (kcal/mol): -1751.594737114
Atomization free energy at 298.15 K (kcal/mol): -1605.351254628