Molecule SMILES: CC(CC#C)OC=N
Rotational constants A, B, C (GHz): 2.10081, 1.86531, 1.04548
Dipole moment mu (Debye): 3.3572
Isotropic polarizability alpha (Bohr^3): 72.25
HOMO energy (Hartree): -0.2532
LUMO energy (Hartree): 0.0281
HOMO-LUMO gap (Hartree): 0.2813
Electronic spatial extent r2 (Bohr^2): 1120.299
Zero-point vibrational energy (Hartree): 0.139226
Internal energy at 0 K (Hartree): -363.830593
Internal energy at 298.15 K (Hartree): -363.82133
Enthalpy at 298.15 K (Hartree): -363.820385
Free energy at 298.15 K (Hartree): -363.86507
Heat capacity at 298.15 K (cal/mol K): 32.622
Atomization energy at 0 K (kcal/mol): -1630.9360515761
Atomization energy at 298.15 K (kcal/mol): -1640.2325974111
Atomization enthalpy at 298.15 K (kcal/mol): -1649.715513419
Atomization free energy at 298.15 K (kcal/mol): -1518.8202735641