Molecule SMILES: Cn1c(nc(n1)N)OC
Rotational constants A, B, C (GHz): 2.47735, 1.48843, 0.94174
Dipole moment mu (Debye): 1.9195
Isotropic polarizability alpha (Bohr^3): 72.43
HOMO energy (Hartree): -0.1968
LUMO energy (Hartree): 0.045
HOMO-LUMO gap (Hartree): 0.2418
Electronic spatial extent r2 (Bohr^2): 1221.6455
Zero-point vibrational energy (Hartree): 0.137121
Internal energy at 0 K (Hartree): -451.352486
Internal energy at 298.15 K (Hartree): -451.343223
Enthalpy at 298.15 K (Hartree): -451.342279
Free energy at 298.15 K (Hartree): -451.386877
Heat capacity at 298.15 K (cal/mol K): 32.501
Atomization energy at 0 K (kcal/mol): -1608.425421219
Atomization energy at 298.15 K (kcal/mol): -1617.720712036
Atomization enthalpy at 298.15 K (kcal/mol): -1627.203628044
Atomization free energy at 298.15 K (kcal/mol): -1492.8897191571