Molecule SMILES: CCCN1CC1(C)C#N
Rotational constants A, B, C (GHz): 3.65069, 0.77297, 0.73062
Dipole moment mu (Debye): 4.8758
Isotropic polarizability alpha (Bohr^3): 85.52
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): 0.0264
HOMO-LUMO gap (Hartree): 0.2776
Electronic spatial extent r2 (Bohr^2): 1654.4138
Zero-point vibrational energy (Hartree): 0.18067
Internal energy at 0 K (Hartree): -383.262302
Internal energy at 298.15 K (Hartree): -383.251993
Enthalpy at 298.15 K (Hartree): -383.251049
Free energy at 298.15 K (Hartree): -383.298
Heat capacity at 298.15 K (cal/mol K): 37.032
Atomization energy at 0 K (kcal/mol): -1985.3757251
Atomization energy at 298.15 K (kcal/mol): -1997.5707350061
Atomization enthalpy at 298.15 K (kcal/mol): -2009.425635034
Atomization free energy at 298.15 K (kcal/mol): -1844.790491267