Molecule SMILES: CN(C)C1(C)CC1C#N
Rotational constants A, B, C (GHz): 1.96022, 1.52885, 1.20656
Dipole moment mu (Debye): 3.8217
Isotropic polarizability alpha (Bohr^3): 83.88
HOMO energy (Hartree): -0.2111
LUMO energy (Hartree): 0.0305
HOMO-LUMO gap (Hartree): 0.2415
Electronic spatial extent r2 (Bohr^2): 1176.0396
Zero-point vibrational energy (Hartree): 0.18103
Internal energy at 0 K (Hartree): -383.258859
Internal energy at 298.15 K (Hartree): -383.248783
Enthalpy at 298.15 K (Hartree): -383.247839
Free energy at 298.15 K (Hartree): -383.293286
Heat capacity at 298.15 K (cal/mol K): 37.419
Atomization energy at 0 K (kcal/mol): -1983.215211613
Atomization energy at 298.15 K (kcal/mol): -1995.5564311161
Atomization enthalpy at 298.15 K (kcal/mol): -2007.411331144
Atomization free energy at 298.15 K (kcal/mol): -1841.8324138411