Molecule SMILES: Cc1coc2n1ccn2
Rotational constants A, B, C (GHz): 3.34691, 1.76151, 1.16246
Dipole moment mu (Debye): 4.6969
Isotropic polarizability alpha (Bohr^3): 72.3
HOMO energy (Hartree): -0.2167
LUMO energy (Hartree): 0.0089
HOMO-LUMO gap (Hartree): 0.2255
Electronic spatial extent r2 (Bohr^2): 994.6697
Zero-point vibrational energy (Hartree): 0.1152
Internal energy at 0 K (Hartree): -416.851277
Internal energy at 298.15 K (Hartree): -416.844383
Enthalpy at 298.15 K (Hartree): -416.843438
Free energy at 298.15 K (Hartree): -416.882478
Heat capacity at 298.15 K (cal/mol K): 26.692
Atomization energy at 0 K (kcal/mol): -1591.805845354
Atomization energy at 298.15 K (kcal/mol): -1600.811854522
Atomization enthalpy at 298.15 K (kcal/mol): -1609.108151011
Atomization free energy at 298.15 K (kcal/mol): -1488.255565192