Molecule SMILES: CN=C1OCOC1C#N
Rotational constants A, B, C (GHz): 2.4342, 1.43881, 1.03121
Dipole moment mu (Debye): 3.6427
Isotropic polarizability alpha (Bohr^3): 68.38
HOMO energy (Hartree): -0.2755
LUMO energy (Hartree): -0.0105
HOMO-LUMO gap (Hartree): 0.265
Electronic spatial extent r2 (Bohr^2): 1150.0575
Zero-point vibrational energy (Hartree): 0.112425
Internal energy at 0 K (Hartree): -453.952772
Internal energy at 298.15 K (Hartree): -453.944194
Enthalpy at 298.15 K (Hartree): -453.94325
Free energy at 298.15 K (Hartree): -453.986975
Heat capacity at 298.15 K (cal/mol K): 29.347
Atomization energy at 0 K (kcal/mol): -1518.819018546
Atomization energy at 298.15 K (kcal/mol): -1526.767675049
Atomization enthalpy at 298.15 K (kcal/mol): -1535.064599047
Atomization free energy at 298.15 K (kcal/mol): -1416.89649673