Molecule SMILES: N=C1NC(CCO1)C#C
Rotational constants A, B, C (GHz): 2.57438, 1.41916, 1.15499
Dipole moment mu (Debye): 3.6823
Isotropic polarizability alpha (Bohr^3): 75.8
HOMO energy (Hartree): -0.2247
LUMO energy (Hartree): 0.0285
HOMO-LUMO gap (Hartree): 0.2532
Electronic spatial extent r2 (Bohr^2): 1105.657
Zero-point vibrational energy (Hartree): 0.137453
Internal energy at 0 K (Hartree): -417.98918
Internal energy at 298.15 K (Hartree): -417.980958
Enthalpy at 298.15 K (Hartree): -417.980014
Free energy at 298.15 K (Hartree): -418.022296
Heat capacity at 298.15 K (cal/mol K): 31.313
Atomization energy at 0 K (kcal/mol): -1677.998599067
Atomization energy at 298.15 K (kcal/mol): -1687.948381771
Atomization enthalpy at 298.15 K (kcal/mol): -1697.431297779
Atomization free energy at 298.15 K (kcal/mol): -1562.279036868