Molecule SMILES: CC1OC1C(CO)C#N
Rotational constants A, B, C (GHz): 2.76598, 1.1207, 0.89436
Dipole moment mu (Debye): 3.4337
Isotropic polarizability alpha (Bohr^3): 72.35
HOMO energy (Hartree): -0.281
LUMO energy (Hartree): 0.0206
HOMO-LUMO gap (Hartree): 0.3016
Electronic spatial extent r2 (Bohr^2): 1318.257
Zero-point vibrational energy (Hartree): 0.145691
Internal energy at 0 K (Hartree): -439.071005
Internal energy at 298.15 K (Hartree): -439.061239
Enthalpy at 298.15 K (Hartree): -439.060295
Free energy at 298.15 K (Hartree): -439.106533
Heat capacity at 298.15 K (cal/mol K): 34.407
Atomization energy at 0 K (kcal/mol): -1741.2728415731
Atomization energy at 298.15 K (kcal/mol): -1751.142303125
Atomization enthalpy at 298.15 K (kcal/mol): -1761.218215138
Atomization free energy at 298.15 K (kcal/mol): -1620.4334334431