Molecule SMILES: CC1(CO)COC1C#N
Rotational constants A, B, C (GHz): 2.99984, 1.15041, 1.00173
Dipole moment mu (Debye): 4.9213
Isotropic polarizability alpha (Bohr^3): 71.99
HOMO energy (Hartree): -0.2777
LUMO energy (Hartree): 0.0009
HOMO-LUMO gap (Hartree): 0.2786
Electronic spatial extent r2 (Bohr^2): 1214.2765
Zero-point vibrational energy (Hartree): 0.145905
Internal energy at 0 K (Hartree): -439.069407
Internal energy at 298.15 K (Hartree): -439.059858
Enthalpy at 298.15 K (Hartree): -439.058914
Free energy at 298.15 K (Hartree): -439.104147
Heat capacity at 298.15 K (cal/mol K): 34.004
Atomization energy at 0 K (kcal/mol): -1740.2700821911
Atomization energy at 298.15 K (kcal/mol): -1750.275713196
Atomization enthalpy at 298.15 K (kcal/mol): -1760.351625209
Atomization free energy at 298.15 K (kcal/mol): -1618.936196969