Molecule SMILES: COCC(NC=O)C#N
Rotational constants A, B, C (GHz): 2.14681, 1.07755, 0.80197
Dipole moment mu (Debye): 5.0829
Isotropic polarizability alpha (Bohr^3): 71.67
HOMO energy (Hartree): -0.2721
LUMO energy (Hartree): 0.0055
HOMO-LUMO gap (Hartree): 0.2776
Electronic spatial extent r2 (Bohr^2): 1434.5834
Zero-point vibrational energy (Hartree): 0.134444
Internal energy at 0 K (Hartree): -455.165392
Internal energy at 298.15 K (Hartree): -455.155422
Enthalpy at 298.15 K (Hartree): -455.154478
Free energy at 298.15 K (Hartree): -455.201795
Heat capacity at 298.15 K (cal/mol K): 33.477
Atomization energy at 0 K (kcal/mol): -1651.897362212
Atomization energy at 298.15 K (kcal/mol): -1660.749631675
Atomization enthalpy at 298.15 K (kcal/mol): -1670.232547683
Atomization free energy at 298.15 K (kcal/mol): -1537.984398424