Molecule SMILES: CN=C1OCC1(O)C#C
Rotational constants A, B, C (GHz): 2.51883, 1.23981, 1.10129
Dipole moment mu (Debye): 0.9268
Isotropic polarizability alpha (Bohr^3): 74.3
HOMO energy (Hartree): -0.257
LUMO energy (Hartree): -0.0009
HOMO-LUMO gap (Hartree): 0.2561
Electronic spatial extent r2 (Bohr^2): 1188.5554
Zero-point vibrational energy (Hartree): 0.121137
Internal energy at 0 K (Hartree): -437.830476
Internal energy at 298.15 K (Hartree): -437.820901
Enthalpy at 298.15 K (Hartree): -437.819957
Free energy at 298.15 K (Hartree): -437.86527
Heat capacity at 298.15 K (cal/mol K): 33.706
Atomization energy at 0 K (kcal/mol): -1590.681349226
Atomization energy at 298.15 K (kcal/mol): -1598.893559509
Atomization enthalpy at 298.15 K (kcal/mol): -1607.783479512
Atomization free energy at 298.15 K (kcal/mol): -1482.752311262