Molecule SMILES: OC1CCC1C#N
Rotational constants A, B, C (GHz): 3.7004, 2.64369, 1.85821
Dipole moment mu (Debye): 3.5437
Isotropic polarizability alpha (Bohr^3): 57.27
HOMO energy (Hartree): -0.2787
LUMO energy (Hartree): 0.0209
HOMO-LUMO gap (Hartree): 0.2996
Electronic spatial extent r2 (Bohr^2): 695.493
Zero-point vibrational energy (Hartree): 0.114188
Internal energy at 0 K (Hartree): -324.57985
Internal energy at 298.15 K (Hartree): -324.573162
Enthalpy at 298.15 K (Hartree): -324.572218
Free energy at 298.15 K (Hartree): -324.610462
Heat capacity at 298.15 K (cal/mol K): 24.543
Atomization energy at 0 K (kcal/mol): -1377.7832332511
Atomization energy at 298.15 K (kcal/mol): -1386.02932902
Atomization enthalpy at 298.15 K (kcal/mol): -1393.734512031
Atomization free energy at 298.15 K (kcal/mol): -1285.740213131