Molecule SMILES: CC1CC1(O)CCO
Rotational constants A, B, C (GHz): 4.78621, 0.99493, 0.95082
Dipole moment mu (Debye): 0.5147
Isotropic polarizability alpha (Bohr^3): 71.65
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): 0.0676
HOMO-LUMO gap (Hartree): 0.3179
Electronic spatial extent r2 (Bohr^2): 1294.9376
Zero-point vibrational energy (Hartree): 0.174775
Internal energy at 0 K (Hartree): -386.12183
Internal energy at 298.15 K (Hartree): -386.112174
Enthalpy at 298.15 K (Hartree): -386.11123
Free energy at 298.15 K (Hartree): -386.156063
Heat capacity at 298.15 K (cal/mol K): 35.23
Atomization energy at 0 K (kcal/mol): -1825.275588876
Atomization energy at 298.15 K (kcal/mol): -1836.991181906
Atomization enthalpy at 298.15 K (kcal/mol): -1848.253713438
Atomization free energy at 298.15 K (kcal/mol): -1693.0023392571