Molecule SMILES: CC1CN2C(CC12)C#N
Rotational constants A, B, C (GHz): 4.38495, 1.02846, 0.94615
Dipole moment mu (Debye): 5.3656
Isotropic polarizability alpha (Bohr^3): 79.87
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): 0.0143
HOMO-LUMO gap (Hartree): 0.2507
Electronic spatial extent r2 (Bohr^2): 1275.529
Zero-point vibrational energy (Hartree): 0.160255
Internal energy at 0 K (Hartree): -382.039549
Internal energy at 298.15 K (Hartree): -382.031211
Enthalpy at 298.15 K (Hartree): -382.030267
Free energy at 298.15 K (Hartree): -382.07336
Heat capacity at 298.15 K (cal/mol K): 31.365
Atomization energy at 0 K (kcal/mol): -1845.9388327371
Atomization energy at 298.15 K (kcal/mol): -1857.593557394
Atomization enthalpy at 298.15 K (kcal/mol): -1868.262465412
Atomization free energy at 298.15 K (kcal/mol): -1717.540451193