Molecule SMILES: CCC(C#N)N1CC1C
Rotational constants A, B, C (GHz): 1.87979, 1.49038, 0.91649
Dipole moment mu (Debye): 4.0743
Isotropic polarizability alpha (Bohr^3): 83.5
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): 0.0304
HOMO-LUMO gap (Hartree): 0.2754
Electronic spatial extent r2 (Bohr^2): 1334.7728
Zero-point vibrational energy (Hartree): 0.18106
Internal energy at 0 K (Hartree): -383.25814
Internal energy at 298.15 K (Hartree): -383.248051
Enthalpy at 298.15 K (Hartree): -383.247107
Free energy at 298.15 K (Hartree): -383.293328
Heat capacity at 298.15 K (cal/mol K): 36.663
Atomization energy at 0 K (kcal/mol): -1982.764032642
Atomization energy at 298.15 K (kcal/mol): -1995.097094528
Atomization enthalpy at 298.15 K (kcal/mol): -2006.951994556
Atomization free energy at 298.15 K (kcal/mol): -1841.858769219