Molecule SMILES: CC#CC1N=COC1C
Rotational constants A, B, C (GHz): 3.04155, 1.05218, 0.86827
Dipole moment mu (Debye): 1.922
Isotropic polarizability alpha (Bohr^3): 80.72
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): 0.0189
HOMO-LUMO gap (Hartree): 0.2675
Electronic spatial extent r2 (Bohr^2): 1375.8364
Zero-point vibrational energy (Hartree): 0.146851
Internal energy at 0 K (Hartree): -401.941955
Internal energy at 298.15 K (Hartree): -401.932478
Enthalpy at 298.15 K (Hartree): -401.931534
Free energy at 298.15 K (Hartree): -401.978869
Heat capacity at 298.15 K (cal/mol K): 32.825
Atomization energy at 0 K (kcal/mol): -1796.968657886
Atomization energy at 298.15 K (kcal/mol): -1807.0200970481
Atomization enthalpy at 298.15 K (kcal/mol): -1817.096009061
Atomization free energy at 298.15 K (kcal/mol): -1677.255000902