Molecule SMILES: CCc1coc(n1)CN
Rotational constants A, B, C (GHz): 4.43386, 0.88595, 0.75148
Dipole moment mu (Debye): 1.7556
Isotropic polarizability alpha (Bohr^3): 77.89
HOMO energy (Hartree): -0.2308
LUMO energy (Hartree): 0.0122
HOMO-LUMO gap (Hartree): 0.243
Electronic spatial extent r2 (Bohr^2): 1532.7463
Zero-point vibrational energy (Hartree): 0.16018
Internal energy at 0 K (Hartree): -419.244735
Internal energy at 298.15 K (Hartree): -419.235384
Enthalpy at 298.15 K (Hartree): -419.23444
Free energy at 298.15 K (Hartree): -419.279999
Heat capacity at 298.15 K (cal/mol K): 33.305
Atomization energy at 0 K (kcal/mol): -1838.0190416481
Atomization energy at 298.15 K (kcal/mol): -1849.037472179
Atomization enthalpy at 298.15 K (kcal/mol): -1859.706380197
Atomization free energy at 298.15 K (kcal/mol): -1710.276407009