Molecule SMILES: CN1C2COCC12C#N
Rotational constants A, B, C (GHz): 2.72742, 1.45387, 1.23811
Dipole moment mu (Debye): 3.8437
Isotropic polarizability alpha (Bohr^3): 73.71
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): 0.0131
HOMO-LUMO gap (Hartree): 0.263
Electronic spatial extent r2 (Bohr^2): 1056.5576
Zero-point vibrational energy (Hartree): 0.136615
Internal energy at 0 K (Hartree): -417.987847
Internal energy at 298.15 K (Hartree): -417.979717
Enthalpy at 298.15 K (Hartree): -417.978773
Free energy at 298.15 K (Hartree): -418.020425
Heat capacity at 298.15 K (cal/mol K): 30.241
Atomization energy at 0 K (kcal/mol): -1677.16212957
Atomization energy at 298.15 K (kcal/mol): -1687.169643102
Atomization enthalpy at 298.15 K (kcal/mol): -1696.65255911
Atomization free energy at 298.15 K (kcal/mol): -1561.104967529