Molecule SMILES: CC1C(C)(O)C1(O)C#N
Rotational constants A, B, C (GHz): 2.10389, 1.44973, 1.20894
Dipole moment mu (Debye): 3.5249
Isotropic polarizability alpha (Bohr^3): 73.67
HOMO energy (Hartree): -0.2611
LUMO energy (Hartree): 0.0051
HOMO-LUMO gap (Hartree): 0.2662
Electronic spatial extent r2 (Bohr^2): 1133.9143
Zero-point vibrational energy (Hartree): 0.144117
Internal energy at 0 K (Hartree): -439.084903
Internal energy at 298.15 K (Hartree): -439.074781
Enthalpy at 298.15 K (Hartree): -439.073837
Free energy at 298.15 K (Hartree): -439.119293
Heat capacity at 298.15 K (cal/mol K): 37.043
Atomization energy at 0 K (kcal/mol): -1749.9939616551
Atomization energy at 298.15 K (kcal/mol): -1759.640030003
Atomization enthalpy at 298.15 K (kcal/mol): -1769.7159420161
Atomization free energy at 298.15 K (kcal/mol): -1628.4404482831