Molecule SMILES: Cc1c(coc1N)NC
Rotational constants A, B, C (GHz): 3.09623, 1.20817, 0.88103
Dipole moment mu (Debye): 1.3263
Isotropic polarizability alpha (Bohr^3): 80.49
HOMO energy (Hartree): -0.1668
LUMO energy (Hartree): 0.0556
HOMO-LUMO gap (Hartree): 0.2224
Electronic spatial extent r2 (Bohr^2): 1321.1165
Zero-point vibrational energy (Hartree): 0.158984
Internal energy at 0 K (Hartree): -419.228312
Internal energy at 298.15 K (Hartree): -419.218448
Enthalpy at 298.15 K (Hartree): -419.217504
Free energy at 298.15 K (Hartree): -419.262927
Heat capacity at 298.15 K (cal/mol K): 35.842
Atomization energy at 0 K (kcal/mol): -1827.7134613411
Atomization energy at 298.15 K (kcal/mol): -1838.409979755
Atomization enthalpy at 298.15 K (kcal/mol): -1849.078887773
Atomization free energy at 298.15 K (kcal/mol): -1699.563573361