Molecule SMILES: CCNC1(COC1)C#N
Rotational constants A, B, C (GHz): 2.19587, 1.22316, 0.91845
Dipole moment mu (Debye): 3.4055
Isotropic polarizability alpha (Bohr^3): 76.38
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): 0.018
HOMO-LUMO gap (Hartree): 0.2674
Electronic spatial extent r2 (Bohr^2): 1336.8931
Zero-point vibrational energy (Hartree): 0.158574
Internal energy at 0 K (Hartree): -419.18274
Internal energy at 298.15 K (Hartree): -419.17317
Enthalpy at 298.15 K (Hartree): -419.172226
Free energy at 298.15 K (Hartree): -419.218085
Heat capacity at 298.15 K (cal/mol K): 33.894
Atomization energy at 0 K (kcal/mol): -1799.1166211931
Atomization energy at 298.15 K (kcal/mol): -1809.9976272531
Atomization enthalpy at 298.15 K (kcal/mol): -1820.666535271
Atomization free energy at 298.15 K (kcal/mol): -1671.424814783