Molecule SMILES: Cn1c(c(nn1)N)OC
Rotational constants A, B, C (GHz): 2.14931, 1.82043, 1.02506
Dipole moment mu (Debye): 3.629
Isotropic polarizability alpha (Bohr^3): 72.37
HOMO energy (Hartree): -0.2091
LUMO energy (Hartree): 0.0147
HOMO-LUMO gap (Hartree): 0.2238
Electronic spatial extent r2 (Bohr^2): 1143.2187
Zero-point vibrational energy (Hartree): 0.136183
Internal energy at 0 K (Hartree): -451.306824
Internal energy at 298.15 K (Hartree): -451.297392
Enthalpy at 298.15 K (Hartree): -451.296448
Free energy at 298.15 K (Hartree): -451.341647
Heat capacity at 298.15 K (cal/mol K): 32.598
Atomization energy at 0 K (kcal/mol): -1579.772105261
Atomization energy at 298.15 K (kcal/mol): -1588.961347057
Atomization enthalpy at 298.15 K (kcal/mol): -1598.444263065
Atomization free energy at 298.15 K (kcal/mol): -1464.507487087