Molecule SMILES: CC(=O)CC1CC1(C)O
Rotational constants A, B, C (GHz): 3.30013, 0.81505, 0.79314
Dipole moment mu (Debye): 4.0437
Isotropic polarizability alpha (Bohr^3): 80.25
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): -0.0083
HOMO-LUMO gap (Hartree): 0.2275
Electronic spatial extent r2 (Bohr^2): 1553.6579
Zero-point vibrational energy (Hartree): 0.178592
Internal energy at 0 K (Hartree): -424.23439
Internal energy at 298.15 K (Hartree): -424.223747
Enthalpy at 298.15 K (Hartree): -424.222803
Free energy at 298.15 K (Hartree): -424.27147
Heat capacity at 298.15 K (cal/mol K): 38.371
Atomization energy at 0 K (kcal/mol): -1992.0599509681
Atomization energy at 298.15 K (kcal/mol): -2004.045372868
Atomization enthalpy at 298.15 K (kcal/mol): -2015.900272896
Atomization free energy at 298.15 K (kcal/mol): -1852.4461010671