Molecule SMILES: N1C2C=CC3C4OC23C14
Rotational constants A, B, C (GHz): 2.95346, 1.79115, 1.17796
Dipole moment mu (Debye): 1.0033
Isotropic polarizability alpha (Bohr^3): 80.28
HOMO energy (Hartree): -0.1933
LUMO energy (Hartree): -0.0208
HOMO-LUMO gap (Hartree): 0.1725
Electronic spatial extent r2 (Bohr^2): 1002.8572
Zero-point vibrational energy (Hartree): 0.126957
Internal energy at 0 K (Hartree): -400.71337
Internal energy at 298.15 K (Hartree): -400.706524
Enthalpy at 298.15 K (Hartree): -400.70558
Free energy at 298.15 K (Hartree): -400.744561
Heat capacity at 298.15 K (cal/mol K): 27.388
Atomization energy at 0 K (kcal/mol): -1653.872133035
Atomization energy at 298.15 K (kcal/mol): -1663.7974428881
Atomization enthalpy at 298.15 K (kcal/mol): -1672.687362891
Atomization free energy at 298.15 K (kcal/mol): -1543.938203816