Molecule SMILES: CCC1(C)OCC11CO1
Rotational constants A, B, C (GHz): 2.62673, 1.25707, 1.19005
Dipole moment mu (Debye): 1.7063
Isotropic polarizability alpha (Bohr^3): 78.2
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): 0.0758
HOMO-LUMO gap (Hartree): 0.3252
Electronic spatial extent r2 (Bohr^2): 1197.4124
Zero-point vibrational energy (Hartree): 0.180001
Internal energy at 0 K (Hartree): -424.194373
Internal energy at 298.15 K (Hartree): -424.184743
Enthalpy at 298.15 K (Hartree): -424.183799
Free energy at 298.15 K (Hartree): -424.228771
Heat capacity at 298.15 K (cal/mol K): 35.787
Atomization energy at 0 K (kcal/mol): -1966.9489233151
Atomization energy at 298.15 K (kcal/mol): -1979.5700118321
Atomization enthalpy at 298.15 K (kcal/mol): -1991.4249118601
Atomization free energy at 298.15 K (kcal/mol): -1825.652094276