Molecule SMILES: C1CC(C1)(CCO)O
Rotational constants A, B, C (GHz): 3.58339, 1.20481, 1.09272
Dipole moment mu (Debye): 2.0491
Isotropic polarizability alpha (Bohr^3): 70.95
HOMO energy (Hartree): -0.2553
LUMO energy (Hartree): 0.0668
HOMO-LUMO gap (Hartree): 0.3221
Electronic spatial extent r2 (Bohr^2): 1165.9096
Zero-point vibrational energy (Hartree): 0.175744
Internal energy at 0 K (Hartree): -386.122707
Internal energy at 298.15 K (Hartree): -386.113582
Enthalpy at 298.15 K (Hartree): -386.112638
Free energy at 298.15 K (Hartree): -386.156493
Heat capacity at 298.15 K (cal/mol K): 33.683
Atomization energy at 0 K (kcal/mol): -1825.825914269
Atomization energy at 298.15 K (kcal/mol): -1837.8747145781
Atomization enthalpy at 298.15 K (kcal/mol): -1849.13724611
Atomization free energy at 298.15 K (kcal/mol): -1693.272168127