Molecule SMILES: CC1NC1C(C)(C)C#N
Rotational constants A, B, C (GHz): 2.08727, 1.39085, 1.1971
Dipole moment mu (Debye): 4.9631
Isotropic polarizability alpha (Bohr^3): 82.67
HOMO energy (Hartree): -0.2582
LUMO energy (Hartree): 0.0409
HOMO-LUMO gap (Hartree): 0.2991
Electronic spatial extent r2 (Bohr^2): 1205.7269
Zero-point vibrational energy (Hartree): 0.180986
Internal energy at 0 K (Hartree): -383.267851
Internal energy at 298.15 K (Hartree): -383.257603
Enthalpy at 298.15 K (Hartree): -383.256659
Free energy at 298.15 K (Hartree): -383.302866
Heat capacity at 298.15 K (cal/mol K): 37.722
Atomization energy at 0 K (kcal/mol): -1988.857772541
Atomization energy at 298.15 K (kcal/mol): -2001.0910604961
Atomization enthalpy at 298.15 K (kcal/mol): -2012.945960524
Atomization free energy at 298.15 K (kcal/mol): -1847.843950061