Molecule SMILES: CC1C(O)C1(C)CCO
Rotational constants A, B, C (GHz): 2.88314, 0.84805, 0.81205
Dipole moment mu (Debye): 2.0874
Isotropic polarizability alpha (Bohr^3): 82.36
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): 0.0669
HOMO-LUMO gap (Hartree): 0.3066
Electronic spatial extent r2 (Bohr^2): 1562.4822
Zero-point vibrational energy (Hartree): 0.202741
Internal energy at 0 K (Hartree): -425.4066
Internal energy at 298.15 K (Hartree): -425.395263
Enthalpy at 298.15 K (Hartree): -425.394319
Free energy at 298.15 K (Hartree): -425.443154
Heat capacity at 298.15 K (cal/mol K): 40.773
Atomization energy at 0 K (kcal/mol): -2099.7806559441
Atomization energy at 298.15 K (kcal/mol): -2113.107692086
Atomization enthalpy at 298.15 K (kcal/mol): -2126.148584124
Atomization free energy at 298.15 K (kcal/mol): -1946.465774537