Molecule SMILES: CC12OC3C1C2CC3=O
Rotational constants A, B, C (GHz): 3.99555, 1.39883, 1.25931
Dipole moment mu (Debye): 3.7967
Isotropic polarizability alpha (Bohr^3): 71.82
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): -0.0217
HOMO-LUMO gap (Hartree): 0.2137
Electronic spatial extent r2 (Bohr^2): 1020.3556
Zero-point vibrational energy (Hartree): 0.136041
Internal energy at 0 K (Hartree): -421.815052
Internal energy at 298.15 K (Hartree): -421.807707
Enthalpy at 298.15 K (Hartree): -421.806763
Free energy at 298.15 K (Hartree): -421.846688
Heat capacity at 298.15 K (cal/mol K): 29.017
Atomization energy at 0 K (kcal/mol): -1729.6068217541
Atomization energy at 298.15 K (kcal/mol): -1740.1075573601
Atomization enthalpy at 298.15 K (kcal/mol): -1749.590473368
Atomization free energy at 298.15 K (kcal/mol): -1613.3187364011