Molecule SMILES: CC(O)(COC=N)C#N
Rotational constants A, B, C (GHz): 3.72823, 0.8877, 0.87458
Dipole moment mu (Debye): 1.4762
Isotropic polarizability alpha (Bohr^3): 71.7
HOMO energy (Hartree): -0.2738
LUMO energy (Hartree): 0.0057
HOMO-LUMO gap (Hartree): 0.2795
Electronic spatial extent r2 (Bohr^2): 1364.4025
Zero-point vibrational energy (Hartree): 0.133276
Internal energy at 0 K (Hartree): -455.147887
Internal energy at 298.15 K (Hartree): -455.137922
Enthalpy at 298.15 K (Hartree): -455.136978
Free energy at 298.15 K (Hartree): -455.183144
Heat capacity at 298.15 K (cal/mol K): 35.13
Atomization energy at 0 K (kcal/mol): -1640.9128171671
Atomization energy at 298.15 K (kcal/mol): -1649.768224175
Atomization enthalpy at 298.15 K (kcal/mol): -1659.251140183
Atomization free energy at 298.15 K (kcal/mol): -1526.280728065