Molecule SMILES: COCC1CCCCO1
Rotational constants A, B, C (GHz): 3.951, 0.84934, 0.73693
Dipole moment mu (Debye): 0.3233
Isotropic polarizability alpha (Bohr^3): 83.33
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): 0.0878
HOMO-LUMO gap (Hartree): 0.3317
Electronic spatial extent r2 (Bohr^2): 1613.7995
Zero-point vibrational energy (Hartree): 0.206671
Internal energy at 0 K (Hartree): -425.429907
Internal energy at 298.15 K (Hartree): -425.420487
Enthalpy at 298.15 K (Hartree): -425.419543
Free energy at 298.15 K (Hartree): -425.464555
Heat capacity at 298.15 K (cal/mol K): 35.071
Atomization energy at 0 K (kcal/mol): -2114.4060082071
Atomization energy at 298.15 K (kcal/mol): -2128.9359791021
Atomization enthalpy at 298.15 K (kcal/mol): -2141.97687114
Atomization free energy at 298.15 K (kcal/mol): -1959.8950946461