Molecule SMILES: CC12CC1NC(C2)C#N
Rotational constants A, B, C (GHz): 3.69707, 1.10841, 0.97508
Dipole moment mu (Debye): 4.105
Isotropic polarizability alpha (Bohr^3): 79.73
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): 0.0221
HOMO-LUMO gap (Hartree): 0.253
Electronic spatial extent r2 (Bohr^2): 1243.8496
Zero-point vibrational energy (Hartree): 0.161066
Internal energy at 0 K (Hartree): -382.073895
Internal energy at 298.15 K (Hartree): -382.065625
Enthalpy at 298.15 K (Hartree): -382.064681
Free energy at 298.15 K (Hartree): -382.106575
Heat capacity at 298.15 K (cal/mol K): 32.111
Atomization energy at 0 K (kcal/mol): -1867.491256851
Atomization energy at 298.15 K (kcal/mol): -1879.1886521201
Atomization enthalpy at 298.15 K (kcal/mol): -1889.857560138
Atomization free energy at 298.15 K (kcal/mol): -1738.3831626281