Molecule SMILES: CC#CC1OC(=N)C=C1
Rotational constants A, B, C (GHz): 4.17127, 0.85557, 0.78085
Dipole moment mu (Debye): 3.7415
Isotropic polarizability alpha (Bohr^3): 83.15
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): -0.0314
HOMO-LUMO gap (Hartree): 0.2187
Electronic spatial extent r2 (Bohr^2): 1485.2485
Zero-point vibrational energy (Hartree): 0.123797
Internal energy at 0 K (Hartree): -400.744515
Internal energy at 298.15 K (Hartree): -400.735773
Enthalpy at 298.15 K (Hartree): -400.734828
Free energy at 298.15 K (Hartree): -400.780038
Heat capacity at 298.15 K (cal/mol K): 30.808
Atomization energy at 0 K (kcal/mol): -1673.41590084
Atomization energy at 298.15 K (kcal/mol): -1682.151453629
Atomization enthalpy at 298.15 K (kcal/mol): -1691.040746123
Atomization free energy at 298.15 K (kcal/mol): -1566.200340609