Molecule SMILES: OC(C#N)C1CCC=C1
Rotational constants A, B, C (GHz): 2.95796, 1.19541, 0.92051
Dipole moment mu (Debye): 3.5946
Isotropic polarizability alpha (Bohr^3): 77.46
HOMO energy (Hartree): -0.2541
LUMO energy (Hartree): 0.001
HOMO-LUMO gap (Hartree): 0.2551
Electronic spatial extent r2 (Bohr^2): 1255.1277
Zero-point vibrational energy (Hartree): 0.148241
Internal energy at 0 K (Hartree): -401.968474
Internal energy at 298.15 K (Hartree): -401.959765
Enthalpy at 298.15 K (Hartree): -401.958821
Free energy at 298.15 K (Hartree): -402.002443
Heat capacity at 298.15 K (cal/mol K): 32.04
Atomization energy at 0 K (kcal/mol): -1813.609569057
Atomization energy at 298.15 K (kcal/mol): -1824.1429351311
Atomization enthalpy at 298.15 K (kcal/mol): -1834.218847144
Atomization free energy at 298.15 K (kcal/mol): -1692.047898068