Molecule SMILES: OCC1C2C=CC3C2N13
Rotational constants A, B, C (GHz): 3.10753, 1.47439, 1.36526
Dipole moment mu (Debye): 2.5191
Isotropic polarizability alpha (Bohr^3): 74.71
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): -0.0052
HOMO-LUMO gap (Hartree): 0.2254
Electronic spatial extent r2 (Bohr^2): 1004.5892
Zero-point vibrational energy (Hartree): 0.149493
Internal energy at 0 K (Hartree): -401.889902
Internal energy at 298.15 K (Hartree): -401.882643
Enthalpy at 298.15 K (Hartree): -401.881699
Free energy at 298.15 K (Hartree): -401.921622
Heat capacity at 298.15 K (cal/mol K): 29.158
Atomization energy at 0 K (kcal/mol): -1764.3049319091
Atomization energy at 298.15 K (kcal/mol): -1775.7481860331
Atomization enthalpy at 298.15 K (kcal/mol): -1785.824098046
Atomization free energy at 298.15 K (kcal/mol): -1641.331993179