Molecule SMILES: COC(C#N)C1(C)CN1
Rotational constants A, B, C (GHz): 2.13964, 1.43946, 1.02845
Dipole moment mu (Debye): 2.5214
Isotropic polarizability alpha (Bohr^3): 76.33
HOMO energy (Hartree): -0.2543
LUMO energy (Hartree): 0.0078
HOMO-LUMO gap (Hartree): 0.2621
Electronic spatial extent r2 (Bohr^2): 1224.9937
Zero-point vibrational energy (Hartree): 0.157794
Internal energy at 0 K (Hartree): -419.182512
Internal energy at 298.15 K (Hartree): -419.172676
Enthalpy at 298.15 K (Hartree): -419.171732
Free energy at 298.15 K (Hartree): -419.217374
Heat capacity at 298.15 K (cal/mol K): 35.185
Atomization energy at 0 K (kcal/mol): -1798.973549141
Atomization energy at 298.15 K (kcal/mol): -1809.6876378071
Atomization enthalpy at 298.15 K (kcal/mol): -1820.356545825
Atomization free energy at 298.15 K (kcal/mol): -1670.978655884