Molecule SMILES: CC1OC1COCC#N
Rotational constants A, B, C (GHz): 3.92361, 0.70949, 0.64951
Dipole moment mu (Debye): 2.1478
Isotropic polarizability alpha (Bohr^3): 73.67
HOMO energy (Hartree): -0.2718
LUMO energy (Hartree): 0.0058
HOMO-LUMO gap (Hartree): 0.2776
Electronic spatial extent r2 (Bohr^2): 1705.4149
Zero-point vibrational energy (Hartree): 0.145277
Internal energy at 0 K (Hartree): -439.061071
Internal energy at 298.15 K (Hartree): -439.051329
Enthalpy at 298.15 K (Hartree): -439.050385
Free energy at 298.15 K (Hartree): -439.097389
Heat capacity at 298.15 K (cal/mol K): 33.55
Atomization energy at 0 K (kcal/mol): -1735.0391671671
Atomization energy at 298.15 K (kcal/mol): -1744.923688935
Atomization enthalpy at 298.15 K (kcal/mol): -1754.999600948
Atomization free energy at 298.15 K (kcal/mol): -1614.6954911471