Molecule SMILES: CCC1C(O)C1(C)CO
Rotational constants A, B, C (GHz): 2.76069, 0.95634, 0.89866
Dipole moment mu (Debye): 1.8921
Isotropic polarizability alpha (Bohr^3): 82.79
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.0712
HOMO-LUMO gap (Hartree): 0.3121
Electronic spatial extent r2 (Bohr^2): 1464.217
Zero-point vibrational energy (Hartree): 0.203001
Internal energy at 0 K (Hartree): -425.409348
Internal energy at 298.15 K (Hartree): -425.398162
Enthalpy at 298.15 K (Hartree): -425.397218
Free energy at 298.15 K (Hartree): -425.445612
Heat capacity at 298.15 K (cal/mol K): 40.602
Atomization energy at 0 K (kcal/mol): -2101.5050506761
Atomization energy at 298.15 K (kcal/mol): -2114.9268406771
Atomization enthalpy at 298.15 K (kcal/mol): -2127.9677327151
Atomization free energy at 298.15 K (kcal/mol): -1948.008191659