Molecule SMILES: COCC(O)C#N
Rotational constants A, B, C (GHz): 4.07281, 1.71553, 1.28068
Dipole moment mu (Debye): 3.945
Isotropic polarizability alpha (Bohr^3): 54.67
HOMO energy (Hartree): -0.2769
LUMO energy (Hartree): 0.0082
HOMO-LUMO gap (Hartree): 0.2851
Electronic spatial extent r2 (Bohr^2): 907.1759
Zero-point vibrational energy (Hartree): 0.111602
Internal energy at 0 K (Hartree): -361.702143
Internal energy at 298.15 K (Hartree): -361.693965
Enthalpy at 298.15 K (Hartree): -361.693021
Free energy at 298.15 K (Hartree): -361.735066
Heat capacity at 298.15 K (cal/mol K): 27.285
Atomization energy at 0 K (kcal/mol): -1317.847338625
Atomization energy at 298.15 K (kcal/mol): -1325.157818475
Atomization enthalpy at 298.15 K (kcal/mol): -1332.863001486
Atomization free energy at 298.15 K (kcal/mol): -1226.998468132