Molecule SMILES: CC12NC1CC2C(N)=O
Rotational constants A, B, C (GHz): 2.63037, 1.31104, 1.21086
Dipole moment mu (Debye): 4.5161
Isotropic polarizability alpha (Bohr^3): 75.92
HOMO energy (Hartree): -0.225
LUMO energy (Hartree): 0.036
HOMO-LUMO gap (Hartree): 0.2611
Electronic spatial extent r2 (Bohr^2): 1134.3131
Zero-point vibrational energy (Hartree): 0.159896
Internal energy at 0 K (Hartree): -419.206563
Internal energy at 298.15 K (Hartree): -419.197805
Enthalpy at 298.15 K (Hartree): -419.19686
Free energy at 298.15 K (Hartree): -419.240333
Heat capacity at 298.15 K (cal/mol K): 33.473
Atomization energy at 0 K (kcal/mol): -1814.0657681001
Atomization energy at 298.15 K (kcal/mol): -1825.4563114681
Atomization enthalpy at 298.15 K (kcal/mol): -1836.124591977
Atomization free energy at 298.15 K (kcal/mol): -1685.3856350151