Molecule SMILES: CCCC1COC1CC
Rotational constants A, B, C (GHz): 2.95475, 0.79089, 0.67396
Dipole moment mu (Debye): 1.7811
Isotropic polarizability alpha (Bohr^3): 89.68
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): 0.0825
HOMO-LUMO gap (Hartree): 0.3212
Electronic spatial extent r2 (Bohr^2): 1807.3885
Zero-point vibrational energy (Hartree): 0.22795
Internal energy at 0 K (Hartree): -389.486229
Internal energy at 298.15 K (Hartree): -389.475428
Enthalpy at 298.15 K (Hartree): -389.474484
Free energy at 298.15 K (Hartree): -389.523273
Heat capacity at 298.15 K (cal/mol K): 38.73
Atomization energy at 0 K (kcal/mol): -2286.081802954
Atomization energy at 298.15 K (kcal/mol): -2301.5229169171
Atomization enthalpy at 298.15 K (kcal/mol): -2315.749800965
Atomization free energy at 298.15 K (kcal/mol): -2119.9594628571