Molecule SMILES: C1N2C3C=C4COC13C24
Rotational constants A, B, C (GHz): 2.55416, 1.84714, 1.19698
Dipole moment mu (Debye): 2.0427
Isotropic polarizability alpha (Bohr^3): 80.53
HOMO energy (Hartree): -0.2046
LUMO energy (Hartree): -0.0383
HOMO-LUMO gap (Hartree): 0.1663
Electronic spatial extent r2 (Bohr^2): 1012.488
Zero-point vibrational energy (Hartree): 0.124747
Internal energy at 0 K (Hartree): -400.74999
Internal energy at 298.15 K (Hartree): -400.74272
Enthalpy at 298.15 K (Hartree): -400.741776
Free energy at 298.15 K (Hartree): -400.781945
Heat capacity at 298.15 K (cal/mol K): 28.338
Atomization energy at 0 K (kcal/mol): -1676.8515126151
Atomization energy at 298.15 K (kcal/mol): -1686.5107586521
Atomization enthalpy at 298.15 K (kcal/mol): -1695.400678655
Atomization free energy at 298.15 K (kcal/mol): -1567.397000272