Molecule SMILES: CC1CC2C(NC12)C#N
Rotational constants A, B, C (GHz): 4.56312, 1.02339, 0.94028
Dipole moment mu (Debye): 3.3454
Isotropic polarizability alpha (Bohr^3): 80.46
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): 0.0146
HOMO-LUMO gap (Hartree): 0.261
Electronic spatial extent r2 (Bohr^2): 1277.3159
Zero-point vibrational energy (Hartree): 0.160504
Internal energy at 0 K (Hartree): -382.048237
Internal energy at 298.15 K (Hartree): -382.039906
Enthalpy at 298.15 K (Hartree): -382.038962
Free energy at 298.15 K (Hartree): -382.081274
Heat capacity at 298.15 K (cal/mol K): 31.731
Atomization energy at 0 K (kcal/mol): -1851.390630929
Atomization energy at 298.15 K (kcal/mol): -1863.049748149
Atomization enthalpy at 298.15 K (kcal/mol): -1873.718656167
Atomization free energy at 298.15 K (kcal/mol): -1722.5065574191