Molecule SMILES: CC(O)C1COC1C#N
Rotational constants A, B, C (GHz): 2.17988, 1.42006, 0.98798
Dipole moment mu (Debye): 5.5454
Isotropic polarizability alpha (Bohr^3): 71.79
HOMO energy (Hartree): -0.2793
LUMO energy (Hartree): 0.0028
HOMO-LUMO gap (Hartree): 0.2821
Electronic spatial extent r2 (Bohr^2): 1216.6392
Zero-point vibrational energy (Hartree): 0.146201
Internal energy at 0 K (Hartree): -439.069355
Internal energy at 298.15 K (Hartree): -439.059947
Enthalpy at 298.15 K (Hartree): -439.059003
Free energy at 298.15 K (Hartree): -439.104124
Heat capacity at 298.15 K (cal/mol K): 33.582
Atomization energy at 0 K (kcal/mol): -1740.237451723
Atomization energy at 298.15 K (kcal/mol): -1750.3315614971
Atomization enthalpy at 298.15 K (kcal/mol): -1760.40747351
Atomization free energy at 298.15 K (kcal/mol): -1618.921764262