Molecule SMILES: CC1(OC1C(N)=O)C#N
Rotational constants A, B, C (GHz): 3.35837, 1.04873, 0.98507
Dipole moment mu (Debye): 4.608
Isotropic polarizability alpha (Bohr^3): 67.26
HOMO energy (Hartree): -0.2695
LUMO energy (Hartree): -0.0244
HOMO-LUMO gap (Hartree): 0.2451
Electronic spatial extent r2 (Bohr^2): 1212.7422
Zero-point vibrational energy (Hartree): 0.110822
Internal energy at 0 K (Hartree): -453.970339
Internal energy at 298.15 K (Hartree): -453.961278
Enthalpy at 298.15 K (Hartree): -453.960333
Free energy at 298.15 K (Hartree): -454.00426
Heat capacity at 298.15 K (cal/mol K): 32.613
Atomization energy at 0 K (kcal/mol): -1529.8424691491
Atomization energy at 298.15 K (kcal/mol): -1537.488038805
Atomization enthalpy at 298.15 K (kcal/mol): -1545.784335294
Atomization free energy at 298.15 K (kcal/mol): -1427.742989795