Molecule SMILES: CCC1(OC)C(C)C1C
Rotational constants A, B, C (GHz): 1.81559, 1.36801, 1.07425
Dipole moment mu (Debye): 1.0727
Isotropic polarizability alpha (Bohr^3): 89.33
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): 0.0765
HOMO-LUMO gap (Hartree): 0.3127
Electronic spatial extent r2 (Bohr^2): 1356.979
Zero-point vibrational energy (Hartree): 0.225762
Internal energy at 0 K (Hartree): -389.478124
Internal energy at 298.15 K (Hartree): -389.466611
Enthalpy at 298.15 K (Hartree): -389.465667
Free energy at 298.15 K (Hartree): -389.514384
Heat capacity at 298.15 K (cal/mol K): 41.82
Atomization energy at 0 K (kcal/mol): -2280.995842509
Atomization energy at 298.15 K (kcal/mol): -2295.990170064
Atomization enthalpy at 298.15 K (kcal/mol): -2310.217054112
Atomization free energy at 298.15 K (kcal/mol): -2114.381535356