Molecule SMILES: CC1(NCC2CC12)C#N
Rotational constants A, B, C (GHz): 2.58686, 1.51973, 1.33367
Dipole moment mu (Debye): 3.1722
Isotropic polarizability alpha (Bohr^3): 78.95
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): 0.0336
HOMO-LUMO gap (Hartree): 0.2786
Electronic spatial extent r2 (Bohr^2): 1053.9105
Zero-point vibrational energy (Hartree): 0.160934
Internal energy at 0 K (Hartree): -382.079421
Internal energy at 298.15 K (Hartree): -382.071209
Enthalpy at 298.15 K (Hartree): -382.070265
Free energy at 298.15 K (Hartree): -382.111787
Heat capacity at 298.15 K (cal/mol K): 32.22
Atomization energy at 0 K (kcal/mol): -1870.9588715851
Atomization energy at 298.15 K (kcal/mol): -1882.6926623761
Atomization enthalpy at 298.15 K (kcal/mol): -1893.361570394
Atomization free energy at 298.15 K (kcal/mol): -1741.653739536