Molecule SMILES: CC1C(=O)C2CC1(O)C2
Rotational constants A, B, C (GHz): 2.44085, 1.76017, 1.26506
Dipole moment mu (Debye): 3.4052
Isotropic polarizability alpha (Bohr^3): 75.09
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): -0.0071
HOMO-LUMO gap (Hartree): 0.2283
Electronic spatial extent r2 (Bohr^2): 1034.1112
Zero-point vibrational energy (Hartree): 0.159446
Internal energy at 0 K (Hartree): -423.039873
Internal energy at 298.15 K (Hartree): -423.031717
Enthalpy at 298.15 K (Hartree): -423.030773
Free energy at 298.15 K (Hartree): -423.072082
Heat capacity at 298.15 K (cal/mol K): 32.402
Atomization energy at 0 K (kcal/mol): -1870.3414027291
Atomization energy at 298.15 K (kcal/mol): -1882.1103340241
Atomization enthalpy at 298.15 K (kcal/mol): -1892.779242042
Atomization free energy at 298.15 K (kcal/mol): -1741.0419182611