Molecule SMILES: CC1=CC(C)(O)CCC1
Rotational constants A, B, C (GHz): 2.39288, 1.31953, 1.04956
Dipole moment mu (Debye): 1.4848
Isotropic polarizability alpha (Bohr^3): 88.91
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): 0.0189
HOMO-LUMO gap (Hartree): 0.2545
Electronic spatial extent r2 (Bohr^2): 1287.7491
Zero-point vibrational energy (Hartree): 0.205116
Internal energy at 0 K (Hartree): -388.324371
Internal energy at 298.15 K (Hartree): -388.314596
Enthalpy at 298.15 K (Hartree): -388.313652
Free energy at 298.15 K (Hartree): -388.358223
Heat capacity at 298.15 K (cal/mol K): 38.013
Atomization energy at 0 K (kcal/mol): -2184.857071146
Atomization energy at 298.15 K (kcal/mol): -2199.1649038551
Atomization enthalpy at 298.15 K (kcal/mol): -2212.205795893
Atomization free energy at 298.15 K (kcal/mol): -2030.1026840931