Molecule SMILES: N=C1OCC2(OC12)C#C
Rotational constants A, B, C (GHz): 4.17168, 1.20144, 1.08463
Dipole moment mu (Debye): 3.2017
Isotropic polarizability alpha (Bohr^3): 71.09
HOMO energy (Hartree): -0.2658
LUMO energy (Hartree): -0.0127
HOMO-LUMO gap (Hartree): 0.2531
Electronic spatial extent r2 (Bohr^2): 1089.6508
Zero-point vibrational energy (Hartree): 0.100295
Internal energy at 0 K (Hartree): -436.639665
Internal energy at 298.15 K (Hartree): -436.632148
Enthalpy at 298.15 K (Hartree): -436.631203
Free energy at 298.15 K (Hartree): -436.671714
Heat capacity at 298.15 K (cal/mol K): 28.512
Atomization energy at 0 K (kcal/mol): -1471.288349341
Atomization energy at 298.15 K (kcal/mol): -1479.014867658
Atomization enthalpy at 298.15 K (kcal/mol): -1486.718168142
Atomization free energy at 298.15 K (kcal/mol): -1375.007760944