Molecule SMILES: CCCOC1CC1CC
Rotational constants A, B, C (GHz): 3.71434, 0.63204, 0.5872
Dipole moment mu (Debye): 0.8696
Isotropic polarizability alpha (Bohr^3): 91.19
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): 0.0926
HOMO-LUMO gap (Hartree): 0.3324
Electronic spatial extent r2 (Bohr^2): 2064.0767
Zero-point vibrational energy (Hartree): 0.226861
Internal energy at 0 K (Hartree): -389.479477
Internal energy at 298.15 K (Hartree): -389.468338
Enthalpy at 298.15 K (Hartree): -389.467394
Free energy at 298.15 K (Hartree): -389.516969
Heat capacity at 298.15 K (cal/mol K): 39.897
Atomization energy at 0 K (kcal/mol): -2281.844862186
Atomization energy at 298.15 K (kcal/mol): -2297.073878107
Atomization enthalpy at 298.15 K (kcal/mol): -2311.300762155
Atomization free energy at 298.15 K (kcal/mol): -2116.003646121