Molecule SMILES: CC1(COC1)CCCO
Rotational constants A, B, C (GHz): 3.43159, 0.71245, 0.67578
Dipole moment mu (Debye): 2.1851
Isotropic polarizability alpha (Bohr^3): 81.9
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.0723
HOMO-LUMO gap (Hartree): 0.315
Electronic spatial extent r2 (Bohr^2): 1751.942
Zero-point vibrational energy (Hartree): 0.204166
Internal energy at 0 K (Hartree): -425.401852
Internal energy at 298.15 K (Hartree): -425.391281
Enthalpy at 298.15 K (Hartree): -425.390337
Free energy at 298.15 K (Hartree): -425.438761
Heat capacity at 298.15 K (cal/mol K): 37.703
Atomization energy at 0 K (kcal/mol): -2096.8012432121
Atomization energy at 298.15 K (kcal/mol): -2110.6089512481
Atomization enthalpy at 298.15 K (kcal/mol): -2123.649843286
Atomization free energy at 298.15 K (kcal/mol): -1943.7091275001