Molecule SMILES: OC(C#N)C1COCO1
Rotational constants A, B, C (GHz): 3.006, 1.2245, 0.95153
Dipole moment mu (Debye): 3.6727
Isotropic polarizability alpha (Bohr^3): 65.02
HOMO energy (Hartree): -0.2739
LUMO energy (Hartree): 0.0058
HOMO-LUMO gap (Hartree): 0.2797
Electronic spatial extent r2 (Bohr^2): 1191.1402
Zero-point vibrational energy (Hartree): 0.124212
Internal energy at 0 K (Hartree): -475.01843
Internal energy at 298.15 K (Hartree): -475.009829
Enthalpy at 298.15 K (Hartree): -475.008884
Free energy at 298.15 K (Hartree): -475.052528
Heat capacity at 298.15 K (cal/mol K): 30.317
Atomization energy at 0 K (kcal/mol): -1571.9483230491
Atomization energy at 298.15 K (kcal/mol): -1580.7710995891
Atomization enthalpy at 298.15 K (kcal/mol): -1589.6603920831
Atomization free energy at 298.15 K (kcal/mol): -1463.326515149