Molecule SMILES: OC(CCOC=O)C#N
Rotational constants A, B, C (GHz): 4.62104, 0.59157, 0.5576
Dipole moment mu (Debye): 2.7708
Isotropic polarizability alpha (Bohr^3): 67.85
HOMO energy (Hartree): -0.29
LUMO energy (Hartree): -0.0052
HOMO-LUMO gap (Hartree): 0.2848
Electronic spatial extent r2 (Bohr^2): 1863.1514
Zero-point vibrational energy (Hartree): 0.121898
Internal energy at 0 K (Hartree): -475.04449
Internal energy at 298.15 K (Hartree): -475.034648
Enthalpy at 298.15 K (Hartree): -475.033704
Free energy at 298.15 K (Hartree): -475.081256
Heat capacity at 298.15 K (cal/mol K): 32.943
Atomization energy at 0 K (kcal/mol): -1588.3012075891
Atomization energy at 298.15 K (kcal/mol): -1596.34524546
Atomization enthalpy at 298.15 K (kcal/mol): -1605.2351654631
Atomization free energy at 298.15 K (kcal/mol): -1481.353593701