Molecule SMILES: COC12C=CC3C1NC23
Rotational constants A, B, C (GHz): 3.08967, 1.8116, 1.32188
Dipole moment mu (Debye): 1.4517
Isotropic polarizability alpha (Bohr^3): 75.99
HOMO energy (Hartree): -0.2251
LUMO energy (Hartree): -0.0008
HOMO-LUMO gap (Hartree): 0.2243
Electronic spatial extent r2 (Bohr^2): 974.3386
Zero-point vibrational energy (Hartree): 0.148218
Internal energy at 0 K (Hartree): -401.851956
Internal energy at 298.15 K (Hartree): -401.844622
Enthalpy at 298.15 K (Hartree): -401.843678
Free energy at 298.15 K (Hartree): -401.883646
Heat capacity at 298.15 K (cal/mol K): 29.526
Atomization energy at 0 K (kcal/mol): -1740.493475395
Atomization energy at 298.15 K (kcal/mol): -1751.8896663441
Atomization enthalpy at 298.15 K (kcal/mol): -1761.965578357
Atomization free energy at 298.15 K (kcal/mol): -1617.5017113951