Molecule SMILES: CC1OC(=NC1C)C#C
Rotational constants A, B, C (GHz): 3.26352, 1.15969, 0.94527
Dipole moment mu (Debye): 1.5239
Isotropic polarizability alpha (Bohr^3): 82.01
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): -0.0276
HOMO-LUMO gap (Hartree): 0.2158
Electronic spatial extent r2 (Bohr^2): 1271.9068
Zero-point vibrational energy (Hartree): 0.146324
Internal energy at 0 K (Hartree): -401.938734
Internal energy at 298.15 K (Hartree): -401.929706
Enthalpy at 298.15 K (Hartree): -401.928762
Free energy at 298.15 K (Hartree): -401.972917
Heat capacity at 298.15 K (cal/mol K): 33.545
Atomization energy at 0 K (kcal/mol): -1794.947451397
Atomization energy at 298.15 K (kcal/mol): -1805.2806421
Atomization enthalpy at 298.15 K (kcal/mol): -1815.356554113
Atomization free energy at 298.15 K (kcal/mol): -1673.520067334