Molecule SMILES: CC1CC1OCCCO
Rotational constants A, B, C (GHz): 4.58037, 0.55888, 0.52778
Dipole moment mu (Debye): 2.2324
Isotropic polarizability alpha (Bohr^3): 84
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): 0.0776
HOMO-LUMO gap (Hartree): 0.319
Electronic spatial extent r2 (Bohr^2): 2143.136
Zero-point vibrational energy (Hartree): 0.203419
Internal energy at 0 K (Hartree): -425.39847
Internal energy at 298.15 K (Hartree): -425.38753
Enthalpy at 298.15 K (Hartree): -425.386586
Free energy at 298.15 K (Hartree): -425.435771
Heat capacity at 298.15 K (cal/mol K): 38.623
Atomization energy at 0 K (kcal/mol): -2094.679007774
Atomization energy at 298.15 K (kcal/mol): -2108.2551649891
Atomization enthalpy at 298.15 K (kcal/mol): -2121.2960570271
Atomization free energy at 298.15 K (kcal/mol): -1941.83287559