Molecule SMILES: CC1NC11C=CC2OC12
Rotational constants A, B, C (GHz): 3.38106, 1.31336, 1.20618
Dipole moment mu (Debye): 0.8237
Isotropic polarizability alpha (Bohr^3): 77.78
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): -0.0065
HOMO-LUMO gap (Hartree): 0.2355
Electronic spatial extent r2 (Bohr^2): 1097.7592
Zero-point vibrational energy (Hartree): 0.148068
Internal energy at 0 K (Hartree): -401.907572
Internal energy at 298.15 K (Hartree): -401.899872
Enthalpy at 298.15 K (Hartree): -401.898927
Free energy at 298.15 K (Hartree): -401.939611
Heat capacity at 298.15 K (cal/mol K): 30.388
Atomization energy at 0 K (kcal/mol): -1775.3930159391
Atomization energy at 298.15 K (kcal/mol): -1786.5595385941
Atomization enthalpy at 298.15 K (kcal/mol): -1796.634823098
Atomization free energy at 298.15 K (kcal/mol): -1652.6202525801