Molecule SMILES: COC1(CO)CCCO1
Rotational constants A, B, C (GHz): 2.12919, 1.49171, 1.18914
Dipole moment mu (Debye): 3.3058
Isotropic polarizability alpha (Bohr^3): 73.89
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): 0.0738
HOMO-LUMO gap (Hartree): 0.3181
Electronic spatial extent r2 (Bohr^2): 1168.4065
Zero-point vibrational energy (Hartree): 0.182027
Internal energy at 0 K (Hartree): -461.360994
Internal energy at 298.15 K (Hartree): -461.351538
Enthalpy at 298.15 K (Hartree): -461.350593
Free energy at 298.15 K (Hartree): -461.395295
Heat capacity at 298.15 K (cal/mol K): 35.167
Atomization energy at 0 K (kcal/mol): -1934.8292476411
Atomization energy at 298.15 K (kcal/mol): -1947.5588952151
Atomization enthalpy at 298.15 K (kcal/mol): -1959.4131677341
Atomization free energy at 298.15 K (kcal/mol): -1793.215526557