Molecule SMILES: OC1C2OC1C2(O)C#N
Rotational constants A, B, C (GHz): 3.79165, 1.30139, 1.08644
Dipole moment mu (Debye): 2.5759
Isotropic polarizability alpha (Bohr^3): 62.79
HOMO energy (Hartree): -0.2809
LUMO energy (Hartree): -0.0004
HOMO-LUMO gap (Hartree): 0.2805
Electronic spatial extent r2 (Bohr^2): 1050.8732
Zero-point vibrational energy (Hartree): 0.0994
Internal energy at 0 K (Hartree): -473.746616
Internal energy at 298.15 K (Hartree): -473.738875
Enthalpy at 298.15 K (Hartree): -473.73793
Free energy at 298.15 K (Hartree): -473.778623
Heat capacity at 298.15 K (cal/mol K): 29.614
Atomization energy at 0 K (kcal/mol): -1401.7252116371
Atomization energy at 298.15 K (kcal/mol): -1409.310540429
Atomization enthalpy at 298.15 K (kcal/mol): -1417.013840913
Atomization free energy at 298.15 K (kcal/mol): -1305.16224419