Molecule SMILES: CC(C#N)C(C)C1CN1
Rotational constants A, B, C (GHz): 2.3415, 1.18808, 0.87515
Dipole moment mu (Debye): 4.9159
Isotropic polarizability alpha (Bohr^3): 82.62
HOMO energy (Hartree): -0.2489
LUMO energy (Hartree): 0.0336
HOMO-LUMO gap (Hartree): 0.2825
Electronic spatial extent r2 (Bohr^2): 1375.5176
Zero-point vibrational energy (Hartree): 0.182248
Internal energy at 0 K (Hartree): -383.26072
Internal energy at 298.15 K (Hartree): -383.25076
Enthalpy at 298.15 K (Hartree): -383.249816
Free energy at 298.15 K (Hartree): -383.296205
Heat capacity at 298.15 K (cal/mol K): 36.369
Atomization energy at 0 K (kcal/mol): -1984.383005862
Atomization energy at 298.15 K (kcal/mol): -1996.7970164091
Atomization enthalpy at 298.15 K (kcal/mol): -2008.651916437
Atomization free energy at 298.15 K (kcal/mol): -1843.664112612