Molecule SMILES: Cn1c(c(cn1)OC)O
Rotational constants A, B, C (GHz): 3.39038, 1.24495, 0.92123
Dipole moment mu (Debye): 1.878
Isotropic polarizability alpha (Bohr^3): 72.77
HOMO energy (Hartree): -0.1906
LUMO energy (Hartree): 0.0393
HOMO-LUMO gap (Hartree): 0.2298
Electronic spatial extent r2 (Bohr^2): 1245.8883
Zero-point vibrational energy (Hartree): 0.135317
Internal energy at 0 K (Hartree): -455.143255
Internal energy at 298.15 K (Hartree): -455.133717
Enthalpy at 298.15 K (Hartree): -455.132773
Free energy at 298.15 K (Hartree): -455.179275
Heat capacity at 298.15 K (cal/mol K): 32.803
Atomization energy at 0 K (kcal/mol): -1638.0061954791
Atomization energy at 298.15 K (kcal/mol): -1647.12954883
Atomization enthalpy at 298.15 K (kcal/mol): -1656.612464838
Atomization free energy at 298.15 K (kcal/mol): -1523.852895744