Molecule SMILES: COC1CN2C=NC=C12
Rotational constants A, B, C (GHz): 3.77401, 1.25906, 0.99891
Dipole moment mu (Debye): 3.2479
Isotropic polarizability alpha (Bohr^3): 75.85
HOMO energy (Hartree): -0.2229
LUMO energy (Hartree): 0.0316
HOMO-LUMO gap (Hartree): 0.2545
Electronic spatial extent r2 (Bohr^2): 1169.0138
Zero-point vibrational energy (Hartree): 0.137817
Internal energy at 0 K (Hartree): -417.991486
Internal energy at 298.15 K (Hartree): -417.983675
Enthalpy at 298.15 K (Hartree): -417.982731
Free energy at 298.15 K (Hartree): -418.024462
Heat capacity at 298.15 K (cal/mol K): 28.463
Atomization energy at 0 K (kcal/mol): -1679.445634821
Atomization energy at 298.15 K (kcal/mol): -1689.653323724
Atomization enthalpy at 298.15 K (kcal/mol): -1699.136239732
Atomization free energy at 298.15 K (kcal/mol): -1563.638221362