Molecule SMILES: CC1OC(=N)OC1C#C
Rotational constants A, B, C (GHz): 2.49542, 1.50376, 1.11291
Dipole moment mu (Debye): 4.2167
Isotropic polarizability alpha (Bohr^3): 72.16
HOMO energy (Hartree): -0.2564
LUMO energy (Hartree): 0.0096
HOMO-LUMO gap (Hartree): 0.266
Electronic spatial extent r2 (Bohr^2): 1106.3983
Zero-point vibrational energy (Hartree): 0.123311
Internal energy at 0 K (Hartree): -437.872557
Internal energy at 298.15 K (Hartree): -437.864145
Enthalpy at 298.15 K (Hartree): -437.8632
Free energy at 298.15 K (Hartree): -437.905828
Heat capacity at 298.15 K (cal/mol K): 31.227
Atomization energy at 0 K (kcal/mol): -1617.087555455
Atomization energy at 298.15 K (kcal/mol): -1626.029558705
Atomization enthalpy at 298.15 K (kcal/mol): -1634.918851199
Atomization free energy at 298.15 K (kcal/mol): -1508.202821284