Molecule SMILES: CC(OC=O)C(O)C#N
Rotational constants A, B, C (GHz): 2.12613, 1.26461, 0.8334
Dipole moment mu (Debye): 5.0866
Isotropic polarizability alpha (Bohr^3): 66.81
HOMO energy (Hartree): -0.2911
LUMO energy (Hartree): -0.0107
HOMO-LUMO gap (Hartree): 0.2803
Electronic spatial extent r2 (Bohr^2): 1314.935
Zero-point vibrational energy (Hartree): 0.120978
Internal energy at 0 K (Hartree): -475.048242
Internal energy at 298.15 K (Hartree): -475.038289
Enthalpy at 298.15 K (Hartree): -475.037345
Free energy at 298.15 K (Hartree): -475.08421
Heat capacity at 298.15 K (cal/mol K): 33.932
Atomization energy at 0 K (kcal/mol): -1590.6556213571
Atomization energy at 298.15 K (kcal/mol): -1598.6300057291
Atomization enthalpy at 298.15 K (kcal/mol): -1607.5199257321
Atomization free energy at 298.15 K (kcal/mol): -1483.207255287