Molecule SMILES: C1N2C3C4=CCOC13C24
Rotational constants A, B, C (GHz): 2.83235, 1.45317, 1.05262
Dipole moment mu (Debye): 1.8869
Isotropic polarizability alpha (Bohr^3): 82.52
HOMO energy (Hartree): -0.2148
LUMO energy (Hartree): -0.0385
HOMO-LUMO gap (Hartree): 0.1763
Electronic spatial extent r2 (Bohr^2): 1122.9538
Zero-point vibrational energy (Hartree): 0.123439
Internal energy at 0 K (Hartree): -400.707827
Internal energy at 298.15 K (Hartree): -400.700027
Enthalpy at 298.15 K (Hartree): -400.699083
Free energy at 298.15 K (Hartree): -400.740479
Heat capacity at 298.15 K (cal/mol K): 29.388
Atomization energy at 0 K (kcal/mol): -1650.393850648
Atomization energy at 298.15 K (kcal/mol): -1659.720516915
Atomization enthalpy at 298.15 K (kcal/mol): -1668.610436918
Atomization free energy at 298.15 K (kcal/mol): -1541.376712078