Molecule SMILES: COCC1OC1CC#N
Rotational constants A, B, C (GHz): 5.16733, 0.63931, 0.60793
Dipole moment mu (Debye): 5.285
Isotropic polarizability alpha (Bohr^3): 74.47
HOMO energy (Hartree): -0.2708
LUMO energy (Hartree): 0.0246
HOMO-LUMO gap (Hartree): 0.2953
Electronic spatial extent r2 (Bohr^2): 1808.3414
Zero-point vibrational energy (Hartree): 0.145217
Internal energy at 0 K (Hartree): -439.059486
Internal energy at 298.15 K (Hartree): -439.049629
Enthalpy at 298.15 K (Hartree): -439.048685
Free energy at 298.15 K (Hartree): -439.095969
Heat capacity at 298.15 K (cal/mol K): 33.483
Atomization energy at 0 K (kcal/mol): -1734.0445654021
Atomization energy at 298.15 K (kcal/mol): -1743.856923635
Atomization enthalpy at 298.15 K (kcal/mol): -1753.932835648
Atomization free energy at 298.15 K (kcal/mol): -1613.804428367