Molecule SMILES: CCC1C(C=O)C1(C)O
Rotational constants A, B, C (GHz): 1.60135, 1.41623, 0.94444
Dipole moment mu (Debye): 2.8061
Isotropic polarizability alpha (Bohr^3): 81.54
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): -0.0182
HOMO-LUMO gap (Hartree): 0.222
Electronic spatial extent r2 (Bohr^2): 1363.5394
Zero-point vibrational energy (Hartree): 0.179153
Internal energy at 0 K (Hartree): -424.22853
Internal energy at 298.15 K (Hartree): -424.218103
Enthalpy at 298.15 K (Hartree): -424.217159
Free energy at 298.15 K (Hartree): -424.263911
Heat capacity at 298.15 K (cal/mol K): 38.186
Atomization energy at 0 K (kcal/mol): -1988.382748228
Atomization energy at 298.15 K (kcal/mol): -2000.5037120721
Atomization enthalpy at 298.15 K (kcal/mol): -2012.3586121
Atomization free energy at 298.15 K (kcal/mol): -1847.7027605361