Molecule SMILES: OC1C2OC1C2C#N
Rotational constants A, B, C (GHz): 4.49353, 1.60545, 1.35795
Dipole moment mu (Debye): 2.6902
Isotropic polarizability alpha (Bohr^3): 58.39
HOMO energy (Hartree): -0.2821
LUMO energy (Hartree): 0.0057
HOMO-LUMO gap (Hartree): 0.2878
Electronic spatial extent r2 (Bohr^2): 863.9053
Zero-point vibrational energy (Hartree): 0.095619
Internal energy at 0 K (Hartree): -398.532688
Internal energy at 298.15 K (Hartree): -398.526238
Enthalpy at 298.15 K (Hartree): -398.525294
Free energy at 298.15 K (Hartree): -398.563349
Heat capacity at 298.15 K (cal/mol K): 24.623
Atomization energy at 0 K (kcal/mol): -1308.0073699961
Atomization energy at 298.15 K (kcal/mol): -1315.514260163
Atomization enthalpy at 298.15 K (kcal/mol): -1322.62581966
Atomization free energy at 298.15 K (kcal/mol): -1219.982917512