Molecule SMILES: CC1C2C(CN12)OC=N
Rotational constants A, B, C (GHz): 4.75703, 0.8378, 0.81325
Dipole moment mu (Debye): 4.3612
Isotropic polarizability alpha (Bohr^3): 79.08
HOMO energy (Hartree): -0.2345
LUMO energy (Hartree): 0.0213
HOMO-LUMO gap (Hartree): 0.2557
Electronic spatial extent r2 (Bohr^2): 1467.239
Zero-point vibrational energy (Hartree): 0.158596
Internal energy at 0 K (Hartree): -419.14987
Internal energy at 298.15 K (Hartree): -419.14092
Enthalpy at 298.15 K (Hartree): -419.139976
Free energy at 298.15 K (Hartree): -419.185757
Heat capacity at 298.15 K (cal/mol K): 32.405
Atomization energy at 0 K (kcal/mol): -1778.4904003631
Atomization energy at 298.15 K (kcal/mol): -1789.7604620031
Atomization enthalpy at 298.15 K (kcal/mol): -1800.429370021
Atomization free energy at 298.15 K (kcal/mol): -1651.1387038311