Molecule SMILES: OCC1C2C3C=CC2N13
Rotational constants A, B, C (GHz): 4.75924, 1.15622, 1.12588
Dipole moment mu (Debye): 2.7441
Isotropic polarizability alpha (Bohr^3): 75.9
HOMO energy (Hartree): -0.2247
LUMO energy (Hartree): -0.014
HOMO-LUMO gap (Hartree): 0.2108
Electronic spatial extent r2 (Bohr^2): 1119.7344
Zero-point vibrational energy (Hartree): 0.149469
Internal energy at 0 K (Hartree): -401.853146
Internal energy at 298.15 K (Hartree): -401.846024
Enthalpy at 298.15 K (Hartree): -401.84508
Free energy at 298.15 K (Hartree): -401.88479
Heat capacity at 298.15 K (cal/mol K): 28.829
Atomization energy at 0 K (kcal/mol): -1741.240211105
Atomization energy at 298.15 K (kcal/mol): -1752.7694339621
Atomization enthalpy at 298.15 K (kcal/mol): -1762.845345975
Atomization free energy at 298.15 K (kcal/mol): -1618.219581691