Molecule SMILES: COC1C2C3NC3C12
Rotational constants A, B, C (GHz): 3.90826, 1.90391, 1.65969
Dipole moment mu (Debye): 2.2867
Isotropic polarizability alpha (Bohr^3): 67.71
HOMO energy (Hartree): -0.1989
LUMO energy (Hartree): 0.0665
HOMO-LUMO gap (Hartree): 0.2654
Electronic spatial extent r2 (Bohr^2): 840.0447
Zero-point vibrational energy (Hartree): 0.141731
Internal energy at 0 K (Hartree): -363.743112
Internal energy at 298.15 K (Hartree): -363.735851
Enthalpy at 298.15 K (Hartree): -363.734907
Free energy at 298.15 K (Hartree): -363.774835
Heat capacity at 298.15 K (cal/mol K): 27.652
Atomization energy at 0 K (kcal/mol): -1576.0409367471
Atomization energy at 298.15 K (kcal/mol): -1586.5937556
Atomization enthalpy at 298.15 K (kcal/mol): -1596.077299117
Atomization free energy at 298.15 K (kcal/mol): -1462.196998949