Molecule SMILES: CC1CC1(C)OCC=O
Rotational constants A, B, C (GHz): 4.19901, 0.73342, 0.69476
Dipole moment mu (Debye): 3.0489
Isotropic polarizability alpha (Bohr^3): 80.59
HOMO energy (Hartree): -0.2531
LUMO energy (Hartree): -0.026
HOMO-LUMO gap (Hartree): 0.2271
Electronic spatial extent r2 (Bohr^2): 1682.559
Zero-point vibrational energy (Hartree): 0.178013
Internal energy at 0 K (Hartree): -424.215228
Internal energy at 298.15 K (Hartree): -424.204631
Enthalpy at 298.15 K (Hartree): -424.203687
Free energy at 298.15 K (Hartree): -424.251739
Heat capacity at 298.15 K (cal/mol K): 37.559
Atomization energy at 0 K (kcal/mol): -1980.0356235101
Atomization energy at 298.15 K (kcal/mol): -1992.0499108241
Atomization enthalpy at 298.15 K (kcal/mol): -2003.904810852
Atomization free energy at 298.15 K (kcal/mol): -1840.064720988