Molecule SMILES: NC1C(CC#C)OC1=N
Rotational constants A, B, C (GHz): 3.19969, 1.03966, 0.85157
Dipole moment mu (Debye): 1.4143
Isotropic polarizability alpha (Bohr^3): 76.11
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): 0.0141
HOMO-LUMO gap (Hartree): 0.2651
Electronic spatial extent r2 (Bohr^2): 1338.4099
Zero-point vibrational energy (Hartree): 0.13507
Internal energy at 0 K (Hartree): -417.963157
Internal energy at 298.15 K (Hartree): -417.953926
Enthalpy at 298.15 K (Hartree): -417.952982
Free energy at 298.15 K (Hartree): -417.997764
Heat capacity at 298.15 K (cal/mol K): 33.557
Atomization energy at 0 K (kcal/mol): -1661.6689323601
Atomization energy at 298.15 K (kcal/mol): -1670.9855584831
Atomization enthalpy at 298.15 K (kcal/mol): -1680.468474491
Atomization free energy at 298.15 K (kcal/mol): -1546.8849860801