Molecule SMILES: CC1CN(C1)CCC#N
Rotational constants A, B, C (GHz): 6.14534, 0.63385, 0.61266
Dipole moment mu (Debye): 4.4722
Isotropic polarizability alpha (Bohr^3): 85.08
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): 0.0382
HOMO-LUMO gap (Hartree): 0.267
Electronic spatial extent r2 (Bohr^2): 1832.3406
Zero-point vibrational energy (Hartree): 0.182422
Internal energy at 0 K (Hartree): -383.26657
Internal energy at 298.15 K (Hartree): -383.256941
Enthalpy at 298.15 K (Hartree): -383.255997
Free energy at 298.15 K (Hartree): -383.301888
Heat capacity at 298.15 K (cal/mol K): 34.707
Atomization energy at 0 K (kcal/mol): -1988.053933512
Atomization energy at 298.15 K (kcal/mol): -2000.675649538
Atomization enthalpy at 298.15 K (kcal/mol): -2012.530549566
Atomization free energy at 298.15 K (kcal/mol): -1847.2302462591