Molecule SMILES: O=C1CCC(O1)C#N
Rotational constants A, B, C (GHz): 4.04269, 1.58718, 1.38307
Dipole moment mu (Debye): 4.5518
Isotropic polarizability alpha (Bohr^3): 57.88
HOMO energy (Hartree): -0.2888
LUMO energy (Hartree): -0.011
HOMO-LUMO gap (Hartree): 0.2778
Electronic spatial extent r2 (Bohr^2): 878.3706
Zero-point vibrational energy (Hartree): 0.096619
Internal energy at 0 K (Hartree): -398.65506
Internal energy at 298.15 K (Hartree): -398.648254
Enthalpy at 298.15 K (Hartree): -398.647309
Free energy at 298.15 K (Hartree): -398.686613
Heat capacity at 298.15 K (cal/mol K): 24.414
Atomization energy at 0 K (kcal/mol): -1384.7969013441
Atomization energy at 298.15 K (kcal/mol): -1392.0803983071
Atomization enthalpy at 298.15 K (kcal/mol): -1399.191330295
Atomization free energy at 298.15 K (kcal/mol): -1297.332186888