Molecule SMILES: CC(=O)C1(C)CC1CO
Rotational constants A, B, C (GHz): 2.45567, 1.1347, 0.93398
Dipole moment mu (Debye): 2.1543
Isotropic polarizability alpha (Bohr^3): 80.02
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): -0.0139
HOMO-LUMO gap (Hartree): 0.2278
Electronic spatial extent r2 (Bohr^2): 1356.1002
Zero-point vibrational energy (Hartree): 0.179498
Internal energy at 0 K (Hartree): -424.233286
Internal energy at 298.15 K (Hartree): -424.222781
Enthalpy at 298.15 K (Hartree): -424.221837
Free energy at 298.15 K (Hartree): -424.268985
Heat capacity at 298.15 K (cal/mol K): 38.117
Atomization energy at 0 K (kcal/mol): -1991.3671810321
Atomization energy at 298.15 K (kcal/mol): -2003.4391991741
Atomization enthalpy at 298.15 K (kcal/mol): -2015.294099202
Atomization free energy at 298.15 K (kcal/mol): -1850.886741202