Molecule SMILES: OC(CC#N)C1(O)CC1
Rotational constants A, B, C (GHz): 3.45286, 0.96713, 0.84554
Dipole moment mu (Debye): 4.3369
Isotropic polarizability alpha (Bohr^3): 72.66
HOMO energy (Hartree): -0.2705
LUMO energy (Hartree): 0.0308
HOMO-LUMO gap (Hartree): 0.3013
Electronic spatial extent r2 (Bohr^2): 1358.7602
Zero-point vibrational energy (Hartree): 0.145369
Internal energy at 0 K (Hartree): -439.078025
Internal energy at 298.15 K (Hartree): -439.068396
Enthalpy at 298.15 K (Hartree): -439.067451
Free energy at 298.15 K (Hartree): -439.112758
Heat capacity at 298.15 K (cal/mol K): 35.44
Atomization energy at 0 K (kcal/mol): -1745.6779547531
Atomization energy at 298.15 K (kcal/mol): -1755.633385038
Atomization enthalpy at 298.15 K (kcal/mol): -1765.708669542
Atomization free energy at 298.15 K (kcal/mol): -1624.339676968