Molecule SMILES: N=COC1CC1C#N
Rotational constants A, B, C (GHz): 3.07947, 1.64065, 1.17095
Dipole moment mu (Debye): 5.1381
Isotropic polarizability alpha (Bohr^3): 64.73
HOMO energy (Hartree): -0.2753
LUMO energy (Hartree): 0.0018
HOMO-LUMO gap (Hartree): 0.2771
Electronic spatial extent r2 (Bohr^2): 987.4861
Zero-point vibrational energy (Hartree): 0.106642
Internal energy at 0 K (Hartree): -378.709807
Internal energy at 298.15 K (Hartree): -378.702022
Enthalpy at 298.15 K (Hartree): -378.701077
Free energy at 298.15 K (Hartree): -378.742755
Heat capacity at 298.15 K (cal/mol K): 27.169
Atomization energy at 0 K (kcal/mol): -1406.880198072
Atomization energy at 298.15 K (kcal/mol): -1414.437916468
Atomization enthalpy at 298.15 K (kcal/mol): -1422.141844461
Atomization free energy at 298.15 K (kcal/mol): -1313.553294538