Molecule SMILES: CNCC1(CO1)C#N
Rotational constants A, B, C (GHz): 3.04527, 1.47532, 1.11981
Dipole moment mu (Debye): 4.4579
Isotropic polarizability alpha (Bohr^3): 66.5
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): 0.0053
HOMO-LUMO gap (Hartree): 0.2439
Electronic spatial extent r2 (Bohr^2): 1081.2518
Zero-point vibrational energy (Hartree): 0.129582
Internal energy at 0 K (Hartree): -379.892462
Internal energy at 298.15 K (Hartree): -379.883959
Enthalpy at 298.15 K (Hartree): -379.883015
Free energy at 298.15 K (Hartree): -379.925973
Heat capacity at 298.15 K (cal/mol K): 29.734
Atomization energy at 0 K (kcal/mol): -1521.1552345531
Atomization energy at 298.15 K (kcal/mol): -1530.039506975
Atomization enthalpy at 298.15 K (kcal/mol): -1538.930054487
Atomization free energy at 298.15 K (kcal/mol): -1414.810656814