Molecule SMILES: CC12C=CC3NC1C23O
Rotational constants A, B, C (GHz): 2.37203, 1.93557, 1.58366
Dipole moment mu (Debye): 1.9301
Isotropic polarizability alpha (Bohr^3): 75.98
HOMO energy (Hartree): -0.2096
LUMO energy (Hartree): 0.0131
HOMO-LUMO gap (Hartree): 0.2228
Electronic spatial extent r2 (Bohr^2): 941.3249
Zero-point vibrational energy (Hartree): 0.148087
Internal energy at 0 K (Hartree): -401.890227
Internal energy at 298.15 K (Hartree): -401.882555
Enthalpy at 298.15 K (Hartree): -401.881611
Free energy at 298.15 K (Hartree): -401.921667
Heat capacity at 298.15 K (cal/mol K): 31.277
Atomization energy at 0 K (kcal/mol): -1764.508872334
Atomization energy at 298.15 K (kcal/mol): -1775.6929652411
Atomization enthalpy at 298.15 K (kcal/mol): -1785.768877254
Atomization free energy at 298.15 K (kcal/mol): -1641.3602310841