Molecule SMILES: CCCCOC1CC1C
Rotational constants A, B, C (GHz): 4.4796, 0.56278, 0.53151
Dipole moment mu (Debye): 0.9138
Isotropic polarizability alpha (Bohr^3): 91.29
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): 0.0909
HOMO-LUMO gap (Hartree): 0.3303
Electronic spatial extent r2 (Bohr^2): 2220.5432
Zero-point vibrational energy (Hartree): 0.226904
Internal energy at 0 K (Hartree): -389.479339
Internal energy at 298.15 K (Hartree): -389.468214
Enthalpy at 298.15 K (Hartree): -389.467269
Free energy at 298.15 K (Hartree): -389.516672
Heat capacity at 298.15 K (cal/mol K): 39.886
Atomization energy at 0 K (kcal/mol): -2281.758265944
Atomization energy at 298.15 K (kcal/mol): -2296.996066991
Atomization enthalpy at 298.15 K (kcal/mol): -2311.22232353
Atomization free energy at 298.15 K (kcal/mol): -2115.8172759481