Molecule SMILES: C1CC1(CCCCO)O
Rotational constants A, B, C (GHz): 4.68157, 0.54382, 0.52801
Dipole moment mu (Debye): 2.1819
Isotropic polarizability alpha (Bohr^3): 82.92
HOMO energy (Hartree): -0.2532
LUMO energy (Hartree): 0.0721
HOMO-LUMO gap (Hartree): 0.3253
Electronic spatial extent r2 (Bohr^2): 2134.8799
Zero-point vibrational energy (Hartree): 0.203556
Internal energy at 0 K (Hartree): -425.407194
Internal energy at 298.15 K (Hartree): -425.396351
Enthalpy at 298.15 K (Hartree): -425.395407
Free energy at 298.15 K (Hartree): -425.444029
Heat capacity at 298.15 K (cal/mol K): 39.368
Atomization energy at 0 K (kcal/mol): -2100.1533962901
Atomization energy at 298.15 K (kcal/mol): -2113.790421878
Atomization enthalpy at 298.15 K (kcal/mol): -2126.831313916
Atomization free energy at 298.15 K (kcal/mol): -1947.0148449121