Molecule SMILES: CC1(C)OC1C(O)C#N
Rotational constants A, B, C (GHz): 3.04121, 0.99753, 0.8945
Dipole moment mu (Debye): 4.4276
Isotropic polarizability alpha (Bohr^3): 73.27
HOMO energy (Hartree): -0.2791
LUMO energy (Hartree): 0.0019
HOMO-LUMO gap (Hartree): 0.281
Electronic spatial extent r2 (Bohr^2): 1355.5931
Zero-point vibrational energy (Hartree): 0.144095
Internal energy at 0 K (Hartree): -439.076644
Internal energy at 298.15 K (Hartree): -439.06649
Enthalpy at 298.15 K (Hartree): -439.065546
Free energy at 298.15 K (Hartree): -439.112427
Heat capacity at 298.15 K (cal/mol K): 35.946
Atomization energy at 0 K (kcal/mol): -1744.8113648241
Atomization energy at 298.15 K (kcal/mol): -1754.437352884
Atomization enthalpy at 298.15 K (kcal/mol): -1764.513264897
Atomization free energy at 298.15 K (kcal/mol): -1624.1319714891