Molecule SMILES: CC1NC11CC(C1)C#N
Rotational constants A, B, C (GHz): 4.75178, 0.85498, 0.81167
Dipole moment mu (Debye): 4.4217
Isotropic polarizability alpha (Bohr^3): 81.82
HOMO energy (Hartree): -0.2545
LUMO energy (Hartree): 0.0293
HOMO-LUMO gap (Hartree): 0.2838
Electronic spatial extent r2 (Bohr^2): 1440.1009
Zero-point vibrational energy (Hartree): 0.159518
Internal energy at 0 K (Hartree): -382.05591
Internal energy at 298.15 K (Hartree): -382.047119
Enthalpy at 298.15 K (Hartree): -382.046175
Free energy at 298.15 K (Hartree): -382.089693
Heat capacity at 298.15 K (cal/mol K): 32.953
Atomization energy at 0 K (kcal/mol): -1856.205507486
Atomization energy at 298.15 K (kcal/mol): -1867.5759705661
Atomization enthalpy at 298.15 K (kcal/mol): -1878.244878584
Atomization free energy at 298.15 K (kcal/mol): -1727.78955569