Molecule SMILES: Cc1c(oc(n1)NC)C
Rotational constants A, B, C (GHz): 3.1874, 1.14752, 0.85896
Dipole moment mu (Debye): 1.5753
Isotropic polarizability alpha (Bohr^3): 81.56
HOMO energy (Hartree): -0.1867
LUMO energy (Hartree): 0.0406
HOMO-LUMO gap (Hartree): 0.2273
Electronic spatial extent r2 (Bohr^2): 1377.5863
Zero-point vibrational energy (Hartree): 0.158719
Internal energy at 0 K (Hartree): -419.25945
Internal energy at 298.15 K (Hartree): -419.249662
Enthalpy at 298.15 K (Hartree): -419.248718
Free energy at 298.15 K (Hartree): -419.294101
Heat capacity at 298.15 K (cal/mol K): 34.753
Atomization energy at 0 K (kcal/mol): -1847.252836583
Atomization energy at 298.15 K (kcal/mol): -1857.997045681
Atomization enthalpy at 298.15 K (kcal/mol): -1868.665953699
Atomization free energy at 298.15 K (kcal/mol): -1719.125538927