Molecule SMILES: CC1OC(C)C1(O)C#N
Rotational constants A, B, C (GHz): 1.9836, 1.54481, 1.19068
Dipole moment mu (Debye): 2.3494
Isotropic polarizability alpha (Bohr^3): 73.06
HOMO energy (Hartree): -0.2673
LUMO energy (Hartree): 0.004
HOMO-LUMO gap (Hartree): 0.2713
Electronic spatial extent r2 (Bohr^2): 1138.8721
Zero-point vibrational energy (Hartree): 0.144953
Internal energy at 0 K (Hartree): -439.085225
Internal energy at 298.15 K (Hartree): -439.075588
Enthalpy at 298.15 K (Hartree): -439.074644
Free energy at 298.15 K (Hartree): -439.119511
Heat capacity at 298.15 K (cal/mol K): 35.038
Atomization energy at 0 K (kcal/mol): -1750.1960195531
Atomization energy at 298.15 K (kcal/mol): -1760.1464297661
Atomization enthalpy at 298.15 K (kcal/mol): -1770.222341779
Atomization free energy at 298.15 K (kcal/mol): -1628.5772452451