Molecule SMILES: O=C1COCCC11CN1
Rotational constants A, B, C (GHz): 2.5815, 1.664, 1.14321
Dipole moment mu (Debye): 2.3894
Isotropic polarizability alpha (Bohr^3): 72.37
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): -0.033
HOMO-LUMO gap (Hartree): 0.2113
Electronic spatial extent r2 (Bohr^2): 1068.5755
Zero-point vibrational energy (Hartree): 0.149292
Internal energy at 0 K (Hartree): -439.080992
Internal energy at 298.15 K (Hartree): -439.073235
Enthalpy at 298.15 K (Hartree): -439.072291
Free energy at 298.15 K (Hartree): -439.113341
Heat capacity at 298.15 K (cal/mol K): 29.923
Atomization energy at 0 K (kcal/mol): -1747.5397739561
Atomization energy at 298.15 K (kcal/mol): -1758.6699010891
Atomization enthalpy at 298.15 K (kcal/mol): -1768.745813102
Atomization free energy at 298.15 K (kcal/mol): -1624.705514715