Molecule SMILES: Cn1c(c(cn1)N)OC
Rotational constants A, B, C (GHz): 2.15096, 1.78371, 1.01957
Dipole moment mu (Debye): 2.0221
Isotropic polarizability alpha (Bohr^3): 76.16
HOMO energy (Hartree): -0.1985
LUMO energy (Hartree): 0.0362
HOMO-LUMO gap (Hartree): 0.2347
Electronic spatial extent r2 (Bohr^2): 1165.1363
Zero-point vibrational energy (Hartree): 0.148049
Internal energy at 0 K (Hartree): -435.264278
Internal energy at 298.15 K (Hartree): -435.254576
Enthalpy at 298.15 K (Hartree): -435.253632
Free energy at 298.15 K (Hartree): -435.299662
Heat capacity at 298.15 K (cal/mol K): 33.641
Atomization energy at 0 K (kcal/mol): -1701.678278691
Atomization energy at 298.15 K (kcal/mol): -1711.58727331
Atomization enthalpy at 298.15 K (kcal/mol): -1721.663185323
Atomization free energy at 298.15 K (kcal/mol): -1580.3883190991