Molecule SMILES: OC1CN2C3CC3N=C12
Rotational constants A, B, C (GHz): 3.54764, 1.48026, 1.27954
Dipole moment mu (Debye): 2.5032
Isotropic polarizability alpha (Bohr^3): 72.17
HOMO energy (Hartree): -0.2227
LUMO energy (Hartree): 0.0054
HOMO-LUMO gap (Hartree): 0.2281
Electronic spatial extent r2 (Bohr^2): 1002.9252
Zero-point vibrational energy (Hartree): 0.13784
Internal energy at 0 K (Hartree): -417.961433
Internal energy at 298.15 K (Hartree): -417.954224
Enthalpy at 298.15 K (Hartree): -417.95328
Free energy at 298.15 K (Hartree): -417.99301
Heat capacity at 298.15 K (cal/mol K): 28.542
Atomization energy at 0 K (kcal/mol): -1660.587106844
Atomization energy at 298.15 K (kcal/mol): -1671.1725561651
Atomization enthalpy at 298.15 K (kcal/mol): -1680.655472173
Atomization free energy at 298.15 K (kcal/mol): -1543.9018082941