Molecule SMILES: CC1C2C(C)OC12C=O
Rotational constants A, B, C (GHz): 2.61015, 1.34251, 1.07222
Dipole moment mu (Debye): 4.3282
Isotropic polarizability alpha (Bohr^3): 78.83
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): -0.0251
HOMO-LUMO gap (Hartree): 0.2175
Electronic spatial extent r2 (Bohr^2): 1192.2329
Zero-point vibrational energy (Hartree): 0.157097
Internal energy at 0 K (Hartree): -423.000096
Internal energy at 298.15 K (Hartree): -422.991073
Enthalpy at 298.15 K (Hartree): -422.990129
Free energy at 298.15 K (Hartree): -423.033656
Heat capacity at 298.15 K (cal/mol K): 33.575
Atomization energy at 0 K (kcal/mol): -1845.3809772361
Atomization energy at 298.15 K (kcal/mol): -1856.605858228
Atomization enthalpy at 298.15 K (kcal/mol): -1867.2747662461
Atomization free energy at 298.15 K (kcal/mol): -1716.9292574271