Molecule SMILES: CC1(COC1)CCO
Rotational constants A, B, C (GHz): 3.8488, 1.13458, 1.05202
Dipole moment mu (Debye): 2.5257
Isotropic polarizability alpha (Bohr^3): 70.67
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): 0.0703
HOMO-LUMO gap (Hartree): 0.3141
Electronic spatial extent r2 (Bohr^2): 1191.0163
Zero-point vibrational energy (Hartree): 0.175772
Internal energy at 0 K (Hartree): -386.112871
Internal energy at 298.15 K (Hartree): -386.103644
Enthalpy at 298.15 K (Hartree): -386.102699
Free energy at 298.15 K (Hartree): -386.147768
Heat capacity at 298.15 K (cal/mol K): 32.824
Atomization energy at 0 K (kcal/mol): -1819.653735745
Atomization energy at 298.15 K (kcal/mol): -1831.638530136
Atomization enthalpy at 298.15 K (kcal/mol): -1842.900434159
Atomization free energy at 298.15 K (kcal/mol): -1687.797152102