Molecule SMILES: CC(=O)C(O)C1(C)CC1
Rotational constants A, B, C (GHz): 2.38253, 1.29789, 1.09555
Dipole moment mu (Debye): 2.8099
Isotropic polarizability alpha (Bohr^3): 78.53
HOMO energy (Hartree): -0.2575
LUMO energy (Hartree): -0.0265
HOMO-LUMO gap (Hartree): 0.2309
Electronic spatial extent r2 (Bohr^2): 1224.8864
Zero-point vibrational energy (Hartree): 0.179537
Internal energy at 0 K (Hartree): -424.239522
Internal energy at 298.15 K (Hartree): -424.229381
Enthalpy at 298.15 K (Hartree): -424.228436
Free energy at 298.15 K (Hartree): -424.274535
Heat capacity at 298.15 K (cal/mol K): 37.607
Atomization energy at 0 K (kcal/mol): -1995.2803271561
Atomization energy at 298.15 K (kcal/mol): -2007.580758574
Atomization enthalpy at 298.15 K (kcal/mol): -2019.435031093
Atomization free energy at 298.15 K (kcal/mol): -1854.3694161521