Molecule SMILES: CC(OC=O)(C=O)C#N
Rotational constants A, B, C (GHz): 2.3483, 1.2023, 0.98501
Dipole moment mu (Debye): 1.9367
Isotropic polarizability alpha (Bohr^3): 64.79
HOMO energy (Hartree): -0.295
LUMO energy (Hartree): -0.0779
HOMO-LUMO gap (Hartree): 0.2171
Electronic spatial extent r2 (Bohr^2): 1199.6141
Zero-point vibrational energy (Hartree): 0.096253
Internal energy at 0 K (Hartree): -473.849847
Internal energy at 298.15 K (Hartree): -473.840226
Enthalpy at 298.15 K (Hartree): -473.839282
Free energy at 298.15 K (Hartree): -473.88512
Heat capacity at 298.15 K (cal/mol K): 32.168
Atomization energy at 0 K (kcal/mol): -1466.5035932161
Atomization energy at 298.15 K (kcal/mol): -1472.909205088
Atomization enthalpy at 298.15 K (kcal/mol): -1480.613133081
Atomization free energy at 298.15 K (kcal/mol): -1371.990070163