Molecule SMILES: OCC1C2C3C=CC2C13
Rotational constants A, B, C (GHz): 4.96113, 1.08026, 1.04215
Dipole moment mu (Debye): 1.3363
Isotropic polarizability alpha (Bohr^3): 79.92
HOMO energy (Hartree): -0.2182
LUMO energy (Hartree): 0.0079
HOMO-LUMO gap (Hartree): 0.2261
Electronic spatial extent r2 (Bohr^2): 1192.5905
Zero-point vibrational energy (Hartree): 0.160512
Internal energy at 0 K (Hartree): -385.821051
Internal energy at 298.15 K (Hartree): -385.81359
Enthalpy at 298.15 K (Hartree): -385.812646
Free energy at 298.15 K (Hartree): -385.853117
Heat capacity at 298.15 K (cal/mol K): 29.959
Atomization energy at 0 K (kcal/mol): -1869.7044810941
Atomization energy at 298.15 K (kcal/mol): -1881.910158653
Atomization enthalpy at 298.15 K (kcal/mol): -1892.579066671
Atomization free energy at 298.15 K (kcal/mol): -1740.5712865111