Molecule SMILES: CCCC1OCC1CC
Rotational constants A, B, C (GHz): 2.90764, 0.80209, 0.67906
Dipole moment mu (Debye): 1.7065
Isotropic polarizability alpha (Bohr^3): 89.75
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): 0.0816
HOMO-LUMO gap (Hartree): 0.3206
Electronic spatial extent r2 (Bohr^2): 1801.3117
Zero-point vibrational energy (Hartree): 0.227955
Internal energy at 0 K (Hartree): -389.486198
Internal energy at 298.15 K (Hartree): -389.475392
Enthalpy at 298.15 K (Hartree): -389.474448
Free energy at 298.15 K (Hartree): -389.523319
Heat capacity at 298.15 K (cal/mol K): 38.727
Atomization energy at 0 K (kcal/mol): -2286.0623501751
Atomization energy at 298.15 K (kcal/mol): -2301.5003265931
Atomization enthalpy at 298.15 K (kcal/mol): -2315.727210641
Atomization free energy at 298.15 K (kcal/mol): -2119.9883282711