Molecule SMILES: CC(O)C1(CC1)C1CO1
Rotational constants A, B, C (GHz): 2.60168, 1.32993, 1.03371
Dipole moment mu (Debye): 1.3497
Isotropic polarizability alpha (Bohr^3): 77.6
HOMO energy (Hartree): -0.2625
LUMO energy (Hartree): 0.0716
HOMO-LUMO gap (Hartree): 0.334
Electronic spatial extent r2 (Bohr^2): 1224.7055
Zero-point vibrational energy (Hartree): 0.180686
Internal energy at 0 K (Hartree): -424.18686
Internal energy at 298.15 K (Hartree): -424.17724
Enthalpy at 298.15 K (Hartree): -424.176296
Free energy at 298.15 K (Hartree): -424.221487
Heat capacity at 298.15 K (cal/mol K): 36.241
Atomization energy at 0 K (kcal/mol): -1962.2344481981
Atomization energy at 298.15 K (kcal/mol): -1974.861811805
Atomization enthalpy at 298.15 K (kcal/mol): -1986.716711833
Atomization free energy at 298.15 K (kcal/mol): -1821.0813187201