Molecule SMILES: CC1=NC(C)(CO1)C#C
Rotational constants A, B, C (GHz): 2.92127, 1.18654, 1.13071
Dipole moment mu (Debye): 1.2574
Isotropic polarizability alpha (Bohr^3): 79.48
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): 0.019
HOMO-LUMO gap (Hartree): 0.2691
Electronic spatial extent r2 (Bohr^2): 1197.1884
Zero-point vibrational energy (Hartree): 0.145527
Internal energy at 0 K (Hartree): -401.942641
Internal energy at 298.15 K (Hartree): -401.933283
Enthalpy at 298.15 K (Hartree): -401.932339
Free energy at 298.15 K (Hartree): -401.977228
Heat capacity at 298.15 K (cal/mol K): 34.314
Atomization energy at 0 K (kcal/mol): -1797.39912906
Atomization energy at 298.15 K (kcal/mol): -1807.5252417931
Atomization enthalpy at 298.15 K (kcal/mol): -1817.601153806
Atomization free energy at 298.15 K (kcal/mol): -1676.2252586331