Molecule SMILES: O=C1OCCCC11CO1
Rotational constants A, B, C (GHz): 2.36837, 1.82885, 1.26968
Dipole moment mu (Debye): 4.1334
Isotropic polarizability alpha (Bohr^3): 67.84
HOMO energy (Hartree): -0.2573
LUMO energy (Hartree): -0.0063
HOMO-LUMO gap (Hartree): 0.251
Electronic spatial extent r2 (Bohr^2): 1011.8044
Zero-point vibrational energy (Hartree): 0.136877
Internal energy at 0 K (Hartree): -458.979698
Internal energy at 298.15 K (Hartree): -458.971922
Enthalpy at 298.15 K (Hartree): -458.970978
Free energy at 298.15 K (Hartree): -459.012396
Heat capacity at 298.15 K (cal/mol K): 29.228
Atomization energy at 0 K (kcal/mol): -1696.2478158051
Atomization energy at 298.15 K (kcal/mol): -1706.4774675231
Atomization enthalpy at 298.15 K (kcal/mol): -1715.960383531
Atomization free energy at 298.15 K (kcal/mol): -1580.3701213381