Molecule SMILES: COC(C#N)C1CN1
Rotational constants A, B, C (GHz): 2.83753, 1.7267, 1.21224
Dipole moment mu (Debye): 2.716
Isotropic polarizability alpha (Bohr^3): 65.4
HOMO energy (Hartree): -0.2581
LUMO energy (Hartree): 0.0057
HOMO-LUMO gap (Hartree): 0.2639
Electronic spatial extent r2 (Bohr^2): 999.1081
Zero-point vibrational energy (Hartree): 0.130195
Internal energy at 0 K (Hartree): -379.88709
Internal energy at 298.15 K (Hartree): -379.878683
Enthalpy at 298.15 K (Hartree): -379.877739
Free energy at 298.15 K (Hartree): -379.920451
Heat capacity at 298.15 K (cal/mol K): 29.205
Atomization energy at 0 K (kcal/mol): -1517.784256205
Atomization energy at 298.15 K (kcal/mol): -1526.7287694911
Atomization enthalpy at 298.15 K (kcal/mol): -1535.619317003
Atomization free energy at 298.15 K (kcal/mol): -1411.345552116