Molecule SMILES: N1C2C3OC4C=CC13C24
Rotational constants A, B, C (GHz): 3.3062, 2.24712, 1.79954
Dipole moment mu (Debye): 0.5447
Isotropic polarizability alpha (Bohr^3): 71.77
HOMO energy (Hartree): -0.232
LUMO energy (Hartree): -0.0056
HOMO-LUMO gap (Hartree): 0.2264
Electronic spatial extent r2 (Bohr^2): 783.9827
Zero-point vibrational energy (Hartree): 0.127701
Internal energy at 0 K (Hartree): -400.649364
Internal energy at 298.15 K (Hartree): -400.643916
Enthalpy at 298.15 K (Hartree): -400.642972
Free energy at 298.15 K (Hartree): -400.678743
Heat capacity at 298.15 K (cal/mol K): 24.343
Atomization energy at 0 K (kcal/mol): -1613.707791981
Atomization energy at 298.15 K (kcal/mol): -1624.510359416
Atomization enthalpy at 298.15 K (kcal/mol): -1633.400279419
Atomization free energy at 298.15 K (kcal/mol): -1502.636816454