Molecule SMILES: C1CC12CNC=CC2=O
Rotational constants A, B, C (GHz): 2.54223, 1.78453, 1.18681
Dipole moment mu (Debye): 5.1519
Isotropic polarizability alpha (Bohr^3): 80.22
HOMO energy (Hartree): -0.2147
LUMO energy (Hartree): -0.026
HOMO-LUMO gap (Hartree): 0.1887
Electronic spatial extent r2 (Bohr^2): 1045.5445
Zero-point vibrational energy (Hartree): 0.150113
Internal energy at 0 K (Hartree): -401.975965
Internal energy at 298.15 K (Hartree): -401.968283
Enthalpy at 298.15 K (Hartree): -401.967339
Free energy at 298.15 K (Hartree): -402.007967
Heat capacity at 298.15 K (cal/mol K): 30.354
Atomization energy at 0 K (kcal/mol): -1818.310238976
Atomization energy at 298.15 K (kcal/mol): -1829.488056793
Atomization enthalpy at 298.15 K (kcal/mol): -1839.563968806
Atomization free energy at 298.15 K (kcal/mol): -1695.5142577841