Molecule SMILES: CN1C(C#N)C11COC1
Rotational constants A, B, C (GHz): 2.67805, 1.30371, 1.119
Dipole moment mu (Debye): 2.5894
Isotropic polarizability alpha (Bohr^3): 73.74
HOMO energy (Hartree): -0.2584
LUMO energy (Hartree): 0.0023
HOMO-LUMO gap (Hartree): 0.2607
Electronic spatial extent r2 (Bohr^2): 1134.4557
Zero-point vibrational energy (Hartree): 0.13502
Internal energy at 0 K (Hartree): -417.958808
Internal energy at 298.15 K (Hartree): -417.95012
Enthalpy at 298.15 K (Hartree): -417.949176
Free energy at 298.15 K (Hartree): -417.992463
Heat capacity at 298.15 K (cal/mol K): 31.192
Atomization energy at 0 K (kcal/mol): -1658.939895719
Atomization energy at 298.15 K (kcal/mol): -1668.5972592291
Atomization enthalpy at 298.15 K (kcal/mol): -1678.080175237
Atomization free energy at 298.15 K (kcal/mol): -1543.558560871