Molecule SMILES: CC12NC3C1C=CC23O
Rotational constants A, B, C (GHz): 2.21041, 2.02021, 1.73523
Dipole moment mu (Debye): 1.9889
Isotropic polarizability alpha (Bohr^3): 75.54
HOMO energy (Hartree): -0.2229
LUMO energy (Hartree): -0.0025
HOMO-LUMO gap (Hartree): 0.2205
Electronic spatial extent r2 (Bohr^2): 916.7234
Zero-point vibrational energy (Hartree): 0.147746
Internal energy at 0 K (Hartree): -401.87613
Internal energy at 298.15 K (Hartree): -401.86852
Enthalpy at 298.15 K (Hartree): -401.867576
Free energy at 298.15 K (Hartree): -401.90747
Heat capacity at 298.15 K (cal/mol K): 31.172
Atomization energy at 0 K (kcal/mol): -1755.662877961
Atomization energy at 298.15 K (kcal/mol): -1766.885876426
Atomization enthalpy at 298.15 K (kcal/mol): -1776.961788439
Atomization free energy at 298.15 K (kcal/mol): -1632.451485811