Molecule SMILES: Cc1[nH]c(c(n1)OC)N
Rotational constants A, B, C (GHz): 2.25607, 1.46395, 0.9021
Dipole moment mu (Debye): 1.5488
Isotropic polarizability alpha (Bohr^3): 77.02
HOMO energy (Hartree): -0.1811
LUMO energy (Hartree): 0.0399
HOMO-LUMO gap (Hartree): 0.2211
Electronic spatial extent r2 (Bohr^2): 1288.8593
Zero-point vibrational energy (Hartree): 0.147715
Internal energy at 0 K (Hartree): -435.299722
Internal energy at 298.15 K (Hartree): -435.289871
Enthalpy at 298.15 K (Hartree): -435.288926
Free energy at 298.15 K (Hartree): -435.335228
Heat capacity at 298.15 K (cal/mol K): 34.353
Atomization energy at 0 K (kcal/mol): -1723.919707687
Atomization energy at 298.15 K (kcal/mol): -1733.735203465
Atomization enthalpy at 298.15 K (kcal/mol): -1743.810487969
Atomization free energy at 298.15 K (kcal/mol): -1602.706304193