Molecule SMILES: CCC1(CC)C(O)C1O
Rotational constants A, B, C (GHz): 1.88928, 1.34768, 1.0508
Dipole moment mu (Debye): 1.9895
Isotropic polarizability alpha (Bohr^3): 81.66
HOMO energy (Hartree): -0.2271
LUMO energy (Hartree): 0.0539
HOMO-LUMO gap (Hartree): 0.2809
Electronic spatial extent r2 (Bohr^2): 1315.5614
Zero-point vibrational energy (Hartree): 0.203349
Internal energy at 0 K (Hartree): -425.408161
Internal energy at 298.15 K (Hartree): -425.397366
Enthalpy at 298.15 K (Hartree): -425.396422
Free energy at 298.15 K (Hartree): -425.443745
Heat capacity at 298.15 K (cal/mol K): 40.198
Atomization energy at 0 K (kcal/mol): -2100.7601974931
Atomization energy at 298.15 K (kcal/mol): -2114.4273435131
Atomization enthalpy at 298.15 K (kcal/mol): -2127.468235551
Atomization free energy at 298.15 K (kcal/mol): -1946.8366323561