Molecule SMILES: CC1OC1C(=O)C#N
Rotational constants A, B, C (GHz): 4.12999, 1.31446, 1.26354
Dipole moment mu (Debye): 3.4358
Isotropic polarizability alpha (Bohr^3): 61.3
HOMO energy (Hartree): -0.2982
LUMO energy (Hartree): -0.1008
HOMO-LUMO gap (Hartree): 0.1974
Electronic spatial extent r2 (Bohr^2): 979.7401
Zero-point vibrational energy (Hartree): 0.093264
Internal energy at 0 K (Hartree): -398.59329
Internal energy at 298.15 K (Hartree): -398.585384
Enthalpy at 298.15 K (Hartree): -398.58444
Free energy at 298.15 K (Hartree): -398.626148
Heat capacity at 298.15 K (cal/mol K): 27.198
Atomization energy at 0 K (kcal/mol): -1346.0356704141
Atomization energy at 298.15 K (kcal/mol): -1352.628907477
Atomization enthalpy at 298.15 K (kcal/mol): -1359.740466974
Atomization free energy at 298.15 K (kcal/mol): -1259.389855203