Molecule SMILES: O=CCC(OC=O)C#N
Rotational constants A, B, C (GHz): 1.88732, 1.10831, 0.72434
Dipole moment mu (Debye): 1.6649
Isotropic polarizability alpha (Bohr^3): 65.02
HOMO energy (Hartree): -0.2802
LUMO energy (Hartree): -0.0581
HOMO-LUMO gap (Hartree): 0.2221
Electronic spatial extent r2 (Bohr^2): 1441.3581
Zero-point vibrational energy (Hartree): 0.097167
Internal energy at 0 K (Hartree): -473.848515
Internal energy at 298.15 K (Hartree): -473.838956
Enthalpy at 298.15 K (Hartree): -473.838012
Free energy at 298.15 K (Hartree): -473.885445
Heat capacity at 298.15 K (cal/mol K): 30.868
Atomization energy at 0 K (kcal/mol): -1465.6677512281
Atomization energy at 298.15 K (kcal/mol): -1472.112268658
Atomization enthalpy at 298.15 K (kcal/mol): -1479.8161966511
Atomization free energy at 298.15 K (kcal/mol): -1372.194010588