Molecule SMILES: OC(C#N)C1OC1C=O
Rotational constants A, B, C (GHz): 3.6235, 1.10835, 0.95835
Dipole moment mu (Debye): 5.3681
Isotropic polarizability alpha (Bohr^3): 63.47
HOMO energy (Hartree): -0.2863
LUMO energy (Hartree): -0.0652
HOMO-LUMO gap (Hartree): 0.2212
Electronic spatial extent r2 (Bohr^2): 1174.0498
Zero-point vibrational energy (Hartree): 0.098296
Internal energy at 0 K (Hartree): -473.798937
Internal energy at 298.15 K (Hartree): -473.790223
Enthalpy at 298.15 K (Hartree): -473.789279
Free energy at 298.15 K (Hartree): -473.833285
Heat capacity at 298.15 K (cal/mol K): 30.164
Atomization energy at 0 K (kcal/mol): -1434.5571100261
Atomization energy at 298.15 K (kcal/mol): -1441.5318725611
Atomization enthalpy at 298.15 K (kcal/mol): -1449.2358005541
Atomization free energy at 298.15 K (kcal/mol): -1339.463141148