Molecule SMILES: CC1C2CN=CN2C1=O
Rotational constants A, B, C (GHz): 2.59257, 1.75135, 1.26613
Dipole moment mu (Debye): 2.9644
Isotropic polarizability alpha (Bohr^3): 72.89
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): -0.0138
HOMO-LUMO gap (Hartree): 0.2319
Electronic spatial extent r2 (Bohr^2): 1008.0277
Zero-point vibrational energy (Hartree): 0.137834
Internal energy at 0 K (Hartree): -418.032611
Internal energy at 298.15 K (Hartree): -418.024976
Enthalpy at 298.15 K (Hartree): -418.024031
Free energy at 298.15 K (Hartree): -418.065066
Heat capacity at 298.15 K (cal/mol K): 28.606
Atomization energy at 0 K (kcal/mol): -1705.251942446
Atomization energy at 298.15 K (kcal/mol): -1715.570072933
Atomization enthalpy at 298.15 K (kcal/mol): -1725.052361432
Atomization free energy at 298.15 K (kcal/mol): -1589.117596798