Molecule SMILES: CC12CN(C1)C2C1CO1
Rotational constants A, B, C (GHz): 3.09852, 1.31224, 1.1524
Dipole moment mu (Debye): 1.9964
Isotropic polarizability alpha (Bohr^3): 79.65
HOMO energy (Hartree): -0.2278
LUMO energy (Hartree): 0.0757
HOMO-LUMO gap (Hartree): 0.3035
Electronic spatial extent r2 (Bohr^2): 1151.9601
Zero-point vibrational energy (Hartree): 0.171325
Internal energy at 0 K (Hartree): -403.043537
Internal energy at 298.15 K (Hartree): -403.035377
Enthalpy at 298.15 K (Hartree): -403.034433
Free energy at 298.15 K (Hartree): -403.076458
Heat capacity at 298.15 K (cal/mol K): 31.625
Atomization energy at 0 K (kcal/mol): -1860.3696572101
Atomization energy at 298.15 K (kcal/mol): -1873.024631213
Atomization enthalpy at 298.15 K (kcal/mol): -1884.286535236
Atomization free energy at 298.15 K (kcal/mol): -1724.779395017