Molecule SMILES: CC1(C)NC1(C)CC#N
Rotational constants A, B, C (GHz): 3.06941, 1.05591, 0.9143
Dipole moment mu (Debye): 4.584
Isotropic polarizability alpha (Bohr^3): 83.69
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): 0.0289
HOMO-LUMO gap (Hartree): 0.2784
Electronic spatial extent r2 (Bohr^2): 1354.9034
Zero-point vibrational energy (Hartree): 0.180151
Internal energy at 0 K (Hartree): -383.273901
Internal energy at 298.15 K (Hartree): -383.263404
Enthalpy at 298.15 K (Hartree): -383.26246
Free energy at 298.15 K (Hartree): -383.309474
Heat capacity at 298.15 K (cal/mol K): 38.218
Atomization energy at 0 K (kcal/mol): -1992.6542019911
Atomization energy at 298.15 K (kcal/mol): -2004.731240205
Atomization enthalpy at 298.15 K (kcal/mol): -2016.586140233
Atomization free energy at 298.15 K (kcal/mol): -1851.9905295331