Molecule SMILES: CC(CN1CC1)C#C
Rotational constants A, B, C (GHz): 4.80862, 1.09579, 0.95272
Dipole moment mu (Debye): 1.1702
Isotropic polarizability alpha (Bohr^3): 78.14
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.0587
HOMO-LUMO gap (Hartree): 0.2956
Electronic spatial extent r2 (Bohr^2): 1237.3052
Zero-point vibrational energy (Hartree): 0.163682
Internal energy at 0 K (Hartree): -327.860857
Internal energy at 298.15 K (Hartree): -327.851908
Enthalpy at 298.15 K (Hartree): -327.850963
Free energy at 298.15 K (Hartree): -327.894522
Heat capacity at 298.15 K (cal/mol K): 32.916
Atomization energy at 0 K (kcal/mol): -1786.260216801
Atomization energy at 298.15 K (kcal/mol): -1797.531533459
Atomization enthalpy at 298.15 K (kcal/mol): -1808.200441477
Atomization free energy at 298.15 K (kcal/mol): -1660.519963381