Molecule SMILES: C(COCC=O)C#N
Rotational constants A, B, C (GHz): 16.03178, 0.61022, 0.5944
Dipole moment mu (Debye): 1.3602
Isotropic polarizability alpha (Bohr^3): 63.62
HOMO energy (Hartree): -0.27
LUMO energy (Hartree): -0.0403
HOMO-LUMO gap (Hartree): 0.2297
Electronic spatial extent r2 (Bohr^2): 1713.9566
Zero-point vibrational energy (Hartree): 0.115864
Internal energy at 0 K (Hartree): -399.806998
Internal energy at 298.15 K (Hartree): -399.797889
Enthalpy at 298.15 K (Hartree): -399.796945
Free energy at 298.15 K (Hartree): -399.84261
Heat capacity at 298.15 K (cal/mol K): 29.26
Atomization energy at 0 K (kcal/mol): -1479.7967438721
Atomization energy at 298.15 K (kcal/mol): -1487.412193096
Atomization enthalpy at 298.15 K (kcal/mol): -1495.709744603
Atomization free energy at 298.15 K (kcal/mol): -1381.508126675