Molecule SMILES: CC(=NO)C(CO)C#N
Rotational constants A, B, C (GHz): 2.36953, 1.08549, 0.82543
Dipole moment mu (Debye): 3.0758
Isotropic polarizability alpha (Bohr^3): 72.03
HOMO energy (Hartree): -0.2686
LUMO energy (Hartree): -0.015
HOMO-LUMO gap (Hartree): 0.2535
Electronic spatial extent r2 (Bohr^2): 1378.0368
Zero-point vibrational energy (Hartree): 0.133069
Internal energy at 0 K (Hartree): -455.112568
Internal energy at 298.15 K (Hartree): -455.102226
Enthalpy at 298.15 K (Hartree): -455.101282
Free energy at 298.15 K (Hartree): -455.149151
Heat capacity at 298.15 K (cal/mol K): 35.67
Atomization energy at 0 K (kcal/mol): -1618.7498267961
Atomization energy at 298.15 K (kcal/mol): -1627.368662911
Atomization enthalpy at 298.15 K (kcal/mol): -1636.851578919
Atomization free energy at 298.15 K (kcal/mol): -1504.949814628