Molecule SMILES: CC(=O)C(OC=O)C#N
Rotational constants A, B, C (GHz): 2.07698, 1.16008, 0.89603
Dipole moment mu (Debye): 1.8253
Isotropic polarizability alpha (Bohr^3): 65.12
HOMO energy (Hartree): -0.2859
LUMO energy (Hartree): -0.0664
HOMO-LUMO gap (Hartree): 0.2195
Electronic spatial extent r2 (Bohr^2): 1291.9316
Zero-point vibrational energy (Hartree): 0.096707
Internal energy at 0 K (Hartree): -473.857801
Internal energy at 298.15 K (Hartree): -473.848077
Enthalpy at 298.15 K (Hartree): -473.847133
Free energy at 298.15 K (Hartree): -473.894911
Heat capacity at 298.15 K (cal/mol K): 31.642
Atomization energy at 0 K (kcal/mol): -1471.4947998021
Atomization energy at 298.15 K (kcal/mol): -1477.835778247
Atomization enthalpy at 298.15 K (kcal/mol): -1485.53970624
Atomization free energy at 298.15 K (kcal/mol): -1378.134010782