Molecule SMILES: COCC(C=O)C#N
Rotational constants A, B, C (GHz): 2.50294, 1.47732, 0.97968
Dipole moment mu (Debye): 2.8803
Isotropic polarizability alpha (Bohr^3): 63.01
HOMO energy (Hartree): -0.2758
LUMO energy (Hartree): -0.0551
HOMO-LUMO gap (Hartree): 0.2206
Electronic spatial extent r2 (Bohr^2): 1150.0846
Zero-point vibrational energy (Hartree): 0.11604
Internal energy at 0 K (Hartree): -399.802494
Internal energy at 298.15 K (Hartree): -399.793456
Enthalpy at 298.15 K (Hartree): -399.792511
Free energy at 298.15 K (Hartree): -399.83733
Heat capacity at 298.15 K (cal/mol K): 29.646
Atomization energy at 0 K (kcal/mol): -1476.9704433361
Atomization energy at 298.15 K (kcal/mol): -1484.6304456991
Atomization enthalpy at 298.15 K (kcal/mol): -1492.927369697
Atomization free energy at 298.15 K (kcal/mol): -1378.194879155