Molecule SMILES: CCCOC12CC1CC2
Rotational constants A, B, C (GHz): 4.79545, 0.73371, 0.70411
Dipole moment mu (Debye): 0.7761
Isotropic polarizability alpha (Bohr^3): 87.29
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): 0.092
HOMO-LUMO gap (Hartree): 0.3318
Electronic spatial extent r2 (Bohr^2): 1738.822
Zero-point vibrational energy (Hartree): 0.204819
Internal energy at 0 K (Hartree): -388.258692
Internal energy at 298.15 K (Hartree): -388.248971
Enthalpy at 298.15 K (Hartree): -388.248027
Free energy at 298.15 K (Hartree): -388.29419
Heat capacity at 298.15 K (cal/mol K): 36.069
Atomization energy at 0 K (kcal/mol): -2143.642907535
Atomization energy at 298.15 K (kcal/mol): -2157.98462573
Atomization enthalpy at 298.15 K (kcal/mol): -2171.025517768
Atomization free energy at 298.15 K (kcal/mol): -1989.921400296