Molecule SMILES: N=COC1(CC#C)CC1
Rotational constants A, B, C (GHz): 2.01147, 1.33196, 0.92453
Dipole moment mu (Debye): 3.5527
Isotropic polarizability alpha (Bohr^3): 79.69
HOMO energy (Hartree): -0.2586
LUMO energy (Hartree): 0.0185
HOMO-LUMO gap (Hartree): 0.2771
Electronic spatial extent r2 (Bohr^2): 1301.7531
Zero-point vibrational energy (Hartree): 0.144835
Internal energy at 0 K (Hartree): -401.892488
Internal energy at 298.15 K (Hartree): -401.883023
Enthalpy at 298.15 K (Hartree): -401.882079
Free energy at 298.15 K (Hartree): -401.92742
Heat capacity at 298.15 K (cal/mol K): 34.632
Atomization energy at 0 K (kcal/mol): -1765.927670183
Atomization energy at 298.15 K (kcal/mol): -1775.986639453
Atomization enthalpy at 298.15 K (kcal/mol): -1786.062551466
Atomization free energy at 298.15 K (kcal/mol): -1644.970290361