Molecule SMILES: CC1C2C(C)OCC12O
Rotational constants A, B, C (GHz): 2.39038, 1.47604, 1.2683
Dipole moment mu (Debye): 1.3721
Isotropic polarizability alpha (Bohr^3): 78.21
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): 0.0754
HOMO-LUMO gap (Hartree): 0.3217
Electronic spatial extent r2 (Bohr^2): 1126.1849
Zero-point vibrational energy (Hartree): 0.182048
Internal energy at 0 K (Hartree): -424.220272
Internal energy at 298.15 K (Hartree): -424.211192
Enthalpy at 298.15 K (Hartree): -424.210248
Free energy at 298.15 K (Hartree): -424.253222
Heat capacity at 298.15 K (cal/mol K): 35.382
Atomization energy at 0 K (kcal/mol): -1983.2007789061
Atomization energy at 298.15 K (kcal/mol): -1996.166997373
Atomization enthalpy at 298.15 K (kcal/mol): -2008.021897401
Atomization free energy at 298.15 K (kcal/mol): -1840.9953168351