Molecule SMILES: CC12C3C(O)C1CC23O
Rotational constants A, B, C (GHz): 2.57878, 1.50432, 1.2879
Dipole moment mu (Debye): 1.0085
Isotropic polarizability alpha (Bohr^3): 75.38
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): 0.0733
HOMO-LUMO gap (Hartree): 0.3099
Electronic spatial extent r2 (Bohr^2): 1066.6376
Zero-point vibrational energy (Hartree): 0.158214
Internal energy at 0 K (Hartree): -422.971387
Internal energy at 298.15 K (Hartree): -422.962812
Enthalpy at 298.15 K (Hartree): -422.961868
Free energy at 298.15 K (Hartree): -423.003909
Heat capacity at 298.15 K (cal/mol K): 33.665
Atomization energy at 0 K (kcal/mol): -1827.3658213551
Atomization energy at 298.15 K (kcal/mol): -1838.871826379
Atomization enthalpy at 298.15 K (kcal/mol): -1849.540734397
Atomization free energy at 298.15 K (kcal/mol): -1698.2627472041