Molecule SMILES: CC12CN1C(=O)C=C2N
Rotational constants A, B, C (GHz): 2.67087, 1.62626, 1.16836
Dipole moment mu (Debye): 6.7125
Isotropic polarizability alpha (Bohr^3): 76.85
HOMO energy (Hartree): -0.2238
LUMO energy (Hartree): -0.0193
HOMO-LUMO gap (Hartree): 0.2046
Electronic spatial extent r2 (Bohr^2): 1058.8056
Zero-point vibrational energy (Hartree): 0.136434
Internal energy at 0 K (Hartree): -418.032349
Internal energy at 298.15 K (Hartree): -418.024077
Enthalpy at 298.15 K (Hartree): -418.023133
Free energy at 298.15 K (Hartree): -418.064641
Heat capacity at 298.15 K (cal/mol K): 32.099
Atomization energy at 0 K (kcal/mol): -1705.0875350881
Atomization energy at 298.15 K (kcal/mol): -1715.005942342
Atomization enthalpy at 298.15 K (kcal/mol): -1724.48885835
Atomization free energy at 298.15 K (kcal/mol): -1588.850905473