Molecule SMILES: COC1=NC(CN1)C#C
Rotational constants A, B, C (GHz): 3.40604, 1.07664, 0.86416
Dipole moment mu (Debye): 1.7865
Isotropic polarizability alpha (Bohr^3): 76.17
HOMO energy (Hartree): -0.2246
LUMO energy (Hartree): 0.0417
HOMO-LUMO gap (Hartree): 0.2663
Electronic spatial extent r2 (Bohr^2): 1322.6499
Zero-point vibrational energy (Hartree): 0.136105
Internal energy at 0 K (Hartree): -417.982981
Internal energy at 298.15 K (Hartree): -417.97412
Enthalpy at 298.15 K (Hartree): -417.973176
Free energy at 298.15 K (Hartree): -418.016883
Heat capacity at 298.15 K (cal/mol K): 32.204
Atomization energy at 0 K (kcal/mol): -1674.108670776
Atomization energy at 298.15 K (kcal/mol): -1683.657475229
Atomization enthalpy at 298.15 K (kcal/mol): -1693.140391237
Atomization free energy at 298.15 K (kcal/mol): -1558.8823306511