Molecule SMILES: CCCC1CCOC1
Rotational constants A, B, C (GHz): 5.51502, 0.95078, 0.85595
Dipole moment mu (Debye): 1.7353
Isotropic polarizability alpha (Bohr^3): 78.32
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): 0.0823
HOMO-LUMO gap (Hartree): 0.3198
Electronic spatial extent r2 (Bohr^2): 1407.4229
Zero-point vibrational energy (Hartree): 0.200971
Internal energy at 0 K (Hartree): -350.219236
Internal energy at 298.15 K (Hartree): -350.210139
Enthalpy at 298.15 K (Hartree): -350.209195
Free energy at 298.15 K (Hartree): -350.254258
Heat capacity at 298.15 K (cal/mol K): 32.426
Atomization energy at 0 K (kcal/mol): -2022.7319633791
Atomization energy at 298.15 K (kcal/mol): -2036.5760669371
Atomization enthalpy at 298.15 K (kcal/mol): -2049.024590479
Atomization free energy at 298.15 K (kcal/mol): -1877.8388802611