Molecule SMILES: CCOC1CCC=CC1
Rotational constants A, B, C (GHz): 4.0655, 0.85317, 0.74127
Dipole moment mu (Debye): 0.8302
Isotropic polarizability alpha (Bohr^3): 88.5
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): 0.0294
HOMO-LUMO gap (Hartree): 0.2682
Electronic spatial extent r2 (Bohr^2): 1609.8819
Zero-point vibrational energy (Hartree): 0.206363
Internal energy at 0 K (Hartree): -388.308477
Internal energy at 298.15 K (Hartree): -388.299022
Enthalpy at 298.15 K (Hartree): -388.298078
Free energy at 298.15 K (Hartree): -388.343269
Heat capacity at 298.15 K (cal/mol K): 35.464
Atomization energy at 0 K (kcal/mol): -2174.8834431
Atomization energy at 298.15 K (kcal/mol): -2189.392078689
Atomization enthalpy at 298.15 K (kcal/mol): -2202.432970727
Atomization free energy at 298.15 K (kcal/mol): -2020.718914507