Molecule SMILES: CC12NC1C=CC21CO1
Rotational constants A, B, C (GHz): 2.49905, 1.90845, 1.34465
Dipole moment mu (Debye): 1.3655
Isotropic polarizability alpha (Bohr^3): 77.17
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): -0.0028
HOMO-LUMO gap (Hartree): 0.234
Electronic spatial extent r2 (Bohr^2): 988.1631
Zero-point vibrational energy (Hartree): 0.147819
Internal energy at 0 K (Hartree): -401.910419
Internal energy at 298.15 K (Hartree): -401.902674
Enthalpy at 298.15 K (Hartree): -401.901729
Free energy at 298.15 K (Hartree): -401.942231
Heat capacity at 298.15 K (cal/mol K): 30.793
Atomization energy at 0 K (kcal/mol): -1777.179534062
Atomization energy at 298.15 K (kcal/mol): -1788.3178188121
Atomization enthalpy at 298.15 K (kcal/mol): -1798.393103316
Atomization free energy at 298.15 K (kcal/mol): -1654.26432616