Molecule SMILES: CCCC1COC1CO
Rotational constants A, B, C (GHz): 3.16967, 0.77639, 0.67149
Dipole moment mu (Debye): 2.8618
Isotropic polarizability alpha (Bohr^3): 81.94
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): 0.0657
HOMO-LUMO gap (Hartree): 0.3104
Electronic spatial extent r2 (Bohr^2): 1747.9681
Zero-point vibrational energy (Hartree): 0.205053
Internal energy at 0 K (Hartree): -425.408002
Internal energy at 298.15 K (Hartree): -425.397684
Enthalpy at 298.15 K (Hartree): -425.39674
Free energy at 298.15 K (Hartree): -425.444362
Heat capacity at 298.15 K (cal/mol K): 37.039
Atomization energy at 0 K (kcal/mol): -2100.6604235621
Atomization energy at 298.15 K (kcal/mol): -2114.6268913751
Atomization enthalpy at 298.15 K (kcal/mol): -2127.6677834131
Atomization free energy at 298.15 K (kcal/mol): -1947.2238054091