Molecule SMILES: CN=C1CCC(O1)C#C
Rotational constants A, B, C (GHz): 2.96026, 1.15397, 0.97088
Dipole moment mu (Debye): 2.4021
Isotropic polarizability alpha (Bohr^3): 80.91
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): 0.0249
HOMO-LUMO gap (Hartree): 0.2689
Electronic spatial extent r2 (Bohr^2): 1272.9425
Zero-point vibrational energy (Hartree): 0.146673
Internal energy at 0 K (Hartree): -401.932275
Internal energy at 298.15 K (Hartree): -401.923181
Enthalpy at 298.15 K (Hartree): -401.922237
Free energy at 298.15 K (Hartree): -401.966923
Heat capacity at 298.15 K (cal/mol K): 32.951
Atomization energy at 0 K (kcal/mol): -1790.894370766
Atomization energy at 298.15 K (kcal/mol): -1801.1861458751
Atomization enthalpy at 298.15 K (kcal/mol): -1811.262057888
Atomization free energy at 298.15 K (kcal/mol): -1669.758778388