Molecule SMILES: CCCC1CCOC1C
Rotational constants A, B, C (GHz): 3.03011, 0.88195, 0.74126
Dipole moment mu (Debye): 1.6272
Isotropic polarizability alpha (Bohr^3): 88.95
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): 0.0816
HOMO-LUMO gap (Hartree): 0.3189
Electronic spatial extent r2 (Bohr^2): 1649.7525
Zero-point vibrational energy (Hartree): 0.229112
Internal energy at 0 K (Hartree): -389.511164
Internal energy at 298.15 K (Hartree): -389.50089
Enthalpy at 298.15 K (Hartree): -389.499946
Free energy at 298.15 K (Hartree): -389.547021
Heat capacity at 298.15 K (cal/mol K): 38.0
Atomization energy at 0 K (kcal/mol): -2301.7287398691
Atomization energy at 298.15 K (kcal/mol): -2317.5005510751
Atomization enthalpy at 298.15 K (kcal/mol): -2331.727435123
Atomization free energy at 298.15 K (kcal/mol): -2134.861546589