Molecule SMILES: CC1(C)CCC(O)C1O
Rotational constants A, B, C (GHz): 2.10969, 1.56407, 1.24107
Dipole moment mu (Debye): 2.3147
Isotropic polarizability alpha (Bohr^3): 80.04
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): 0.0477
HOMO-LUMO gap (Hartree): 0.2955
Electronic spatial extent r2 (Bohr^2): 1157.5197
Zero-point vibrational energy (Hartree): 0.205438
Internal energy at 0 K (Hartree): -425.443722
Internal energy at 298.15 K (Hartree): -425.434042
Enthalpy at 298.15 K (Hartree): -425.433098
Free energy at 298.15 K (Hartree): -425.477812
Heat capacity at 298.15 K (cal/mol K): 38.206
Atomization energy at 0 K (kcal/mol): -2123.0750450421
Atomization energy at 298.15 K (kcal/mol): -2137.4418635971
Atomization enthalpy at 298.15 K (kcal/mol): -2150.482755635
Atomization free energy at 298.15 K (kcal/mol): -1968.213981459