Molecule SMILES: CC1(CO)OC1(C)C#N
Rotational constants A, B, C (GHz): 2.31218, 1.37964, 0.99899
Dipole moment mu (Debye): 3.4309
Isotropic polarizability alpha (Bohr^3): 73.07
HOMO energy (Hartree): -0.278
LUMO energy (Hartree): 0.0021
HOMO-LUMO gap (Hartree): 0.28
Electronic spatial extent r2 (Bohr^2): 1214.6531
Zero-point vibrational energy (Hartree): 0.144332
Internal energy at 0 K (Hartree): -439.081407
Internal energy at 298.15 K (Hartree): -439.071364
Enthalpy at 298.15 K (Hartree): -439.07042
Free energy at 298.15 K (Hartree): -439.116232
Heat capacity at 298.15 K (cal/mol K): 36.076
Atomization energy at 0 K (kcal/mol): -1747.8001901911
Atomization energy at 298.15 K (kcal/mol): -1757.4958317501
Atomization enthalpy at 298.15 K (kcal/mol): -1767.571743763
Atomization free energy at 298.15 K (kcal/mol): -1626.5196432341