Molecule SMILES: OCC1C=CCC11CN1
Rotational constants A, B, C (GHz): 2.41019, 1.41886, 1.03212
Dipole moment mu (Debye): 1.1
Isotropic polarizability alpha (Bohr^3): 79.76
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): 0.0116
HOMO-LUMO gap (Hartree): 0.2491
Electronic spatial extent r2 (Bohr^2): 1199.5947
Zero-point vibrational energy (Hartree): 0.171942
Internal energy at 0 K (Hartree): -403.123319
Internal energy at 298.15 K (Hartree): -403.114736
Enthalpy at 298.15 K (Hartree): -403.113792
Free energy at 298.15 K (Hartree): -403.156812
Heat capacity at 298.15 K (cal/mol K): 33.003
Atomization energy at 0 K (kcal/mol): -1910.433580248
Atomization energy at 298.15 K (kcal/mol): -1922.823117944
Atomization enthalpy at 298.15 K (kcal/mol): -1934.085021967
Atomization free energy at 298.15 K (kcal/mol): -1775.202253203