Molecule SMILES: CCC(NC1CC1)C#N
Rotational constants A, B, C (GHz): 1.95739, 1.16257, 0.8059
Dipole moment mu (Debye): 4.4355
Isotropic polarizability alpha (Bohr^3): 83.55
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): 0.0323
HOMO-LUMO gap (Hartree): 0.2658
Electronic spatial extent r2 (Bohr^2): 1488.2051
Zero-point vibrational energy (Hartree): 0.181783
Internal energy at 0 K (Hartree): -383.259448
Internal energy at 298.15 K (Hartree): -383.249354
Enthalpy at 298.15 K (Hartree): -383.24841
Free energy at 298.15 K (Hartree): -383.295483
Heat capacity at 298.15 K (cal/mol K): 36.465
Atomization energy at 0 K (kcal/mol): -1983.5848144141
Atomization energy at 298.15 K (kcal/mol): -1995.914738755
Atomization enthalpy at 298.15 K (kcal/mol): -2007.769638783
Atomization free energy at 298.15 K (kcal/mol): -1843.211051114