Molecule SMILES: CCCC(C#N)C1CN1
Rotational constants A, B, C (GHz): 2.82996, 0.91409, 0.76153
Dipole moment mu (Debye): 3.2011
Isotropic polarizability alpha (Bohr^3): 82.96
HOMO energy (Hartree): -0.2554
LUMO energy (Hartree): 0.0251
HOMO-LUMO gap (Hartree): 0.2806
Electronic spatial extent r2 (Bohr^2): 1572.3795
Zero-point vibrational energy (Hartree): 0.182423
Internal energy at 0 K (Hartree): -383.265016
Internal energy at 298.15 K (Hartree): -383.255015
Enthalpy at 298.15 K (Hartree): -383.254071
Free energy at 298.15 K (Hartree): -383.300713
Heat capacity at 298.15 K (cal/mol K): 35.75
Atomization energy at 0 K (kcal/mol): -1987.078784526
Atomization energy at 298.15 K (kcal/mol): -1999.4670672041
Atomization enthalpy at 298.15 K (kcal/mol): -2011.321967232
Atomization free energy at 298.15 K (kcal/mol): -1846.492923184