Molecule SMILES: CC1C=CC2NC12C=O
Rotational constants A, B, C (GHz): 2.67188, 1.53889, 1.18514
Dipole moment mu (Debye): 2.4383
Isotropic polarizability alpha (Bohr^3): 78.28
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): -0.0366
HOMO-LUMO gap (Hartree): 0.2092
Electronic spatial extent r2 (Bohr^2): 1078.078
Zero-point vibrational energy (Hartree): 0.147903
Internal energy at 0 K (Hartree): -401.946574
Internal energy at 298.15 K (Hartree): -401.938505
Enthalpy at 298.15 K (Hartree): -401.93756
Free energy at 298.15 K (Hartree): -401.97899
Heat capacity at 298.15 K (cal/mol K): 30.968
Atomization energy at 0 K (kcal/mol): -1799.867121957
Atomization energy at 298.15 K (kcal/mol): -1810.8020937911
Atomization enthalpy at 298.15 K (kcal/mol): -1820.877378295
Atomization free energy at 298.15 K (kcal/mol): -1677.3309294911