Molecule SMILES: O=CC(CN1CC1)C#C
Rotational constants A, B, C (GHz): 2.6273, 1.08651, 0.81623
Dipole moment mu (Debye): 2.9733
Isotropic polarizability alpha (Bohr^3): 79.89
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): -0.0317
HOMO-LUMO gap (Hartree): 0.2128
Electronic spatial extent r2 (Bohr^2): 1389.0779
Zero-point vibrational energy (Hartree): 0.144504
Internal energy at 0 K (Hartree): -401.88174
Internal energy at 298.15 K (Hartree): -401.872147
Enthalpy at 298.15 K (Hartree): -401.871203
Free energy at 298.15 K (Hartree): -401.917189
Heat capacity at 298.15 K (cal/mol K): 34.091
Atomization energy at 0 K (kcal/mol): -1759.183203451
Atomization energy at 298.15 K (kcal/mol): -1769.161851569
Atomization enthalpy at 298.15 K (kcal/mol): -1779.237763582
Atomization free energy at 298.15 K (kcal/mol): -1638.5502457821