Molecule SMILES: CC1(CCN=CO1)C#C
Rotational constants A, B, C (GHz): 2.35825, 1.54385, 1.38447
Dipole moment mu (Debye): 2.2335
Isotropic polarizability alpha (Bohr^3): 77.63
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): 0.0209
HOMO-LUMO gap (Hartree): 0.2694
Electronic spatial extent r2 (Bohr^2): 1048.4469
Zero-point vibrational energy (Hartree): 0.147108
Internal energy at 0 K (Hartree): -401.932163
Internal energy at 298.15 K (Hartree): -401.923631
Enthalpy at 298.15 K (Hartree): -401.922687
Free energy at 298.15 K (Hartree): -401.964944
Heat capacity at 298.15 K (cal/mol K): 32.839
Atomization energy at 0 K (kcal/mol): -1790.824089758
Atomization energy at 298.15 K (kcal/mol): -1801.4685249251
Atomization enthalpy at 298.15 K (kcal/mol): -1811.544436938
Atomization free energy at 298.15 K (kcal/mol): -1668.516938077