Molecule SMILES: COC1CN2CCN=C12
Rotational constants A, B, C (GHz): 3.34469, 1.30355, 1.01859
Dipole moment mu (Debye): 1.4595
Isotropic polarizability alpha (Bohr^3): 77.72
HOMO energy (Hartree): -0.2228
LUMO energy (Hartree): 0.0198
HOMO-LUMO gap (Hartree): 0.2427
Electronic spatial extent r2 (Bohr^2): 1197.4264
Zero-point vibrational energy (Hartree): 0.160859
Internal energy at 0 K (Hartree): -419.175625
Internal energy at 298.15 K (Hartree): -419.167402
Enthalpy at 298.15 K (Hartree): -419.166458
Free energy at 298.15 K (Hartree): -419.20875
Heat capacity at 298.15 K (cal/mol K): 30.466
Atomization energy at 0 K (kcal/mol): -1794.6518946581
Atomization energy at 298.15 K (kcal/mol): -1806.378155341
Atomization enthalpy at 298.15 K (kcal/mol): -1817.047063359
Atomization free energy at 298.15 K (kcal/mol): -1665.5670182681