Molecule SMILES: COCC(=O)OCC#N
Rotational constants A, B, C (GHz): 5.78015, 0.62511, 0.57015
Dipole moment mu (Debye): 2.9472
Isotropic polarizability alpha (Bohr^3): 68.38
HOMO energy (Hartree): -0.277
LUMO energy (Hartree): -0.0089
HOMO-LUMO gap (Hartree): 0.2681
Electronic spatial extent r2 (Bohr^2): 1851.7731
Zero-point vibrational energy (Hartree): 0.12109
Internal energy at 0 K (Hartree): -475.040184
Internal energy at 298.15 K (Hartree): -475.030123
Enthalpy at 298.15 K (Hartree): -475.029178
Free energy at 298.15 K (Hartree): -475.077945
Heat capacity at 298.15 K (cal/mol K): 32.64
Atomization energy at 0 K (kcal/mol): -1585.5991538351
Atomization energy at 298.15 K (kcal/mol): -1593.5057672351
Atomization enthalpy at 298.15 K (kcal/mol): -1602.3950597291
Atomization free energy at 298.15 K (kcal/mol): -1479.2759114021