Molecule SMILES: Cc1c(nnn1C)OC
Rotational constants A, B, C (GHz): 3.2688, 1.27027, 0.93084
Dipole moment mu (Debye): 3.3332
Isotropic polarizability alpha (Bohr^3): 76.85
HOMO energy (Hartree): -0.2105
LUMO energy (Hartree): 0.007
HOMO-LUMO gap (Hartree): 0.2176
Electronic spatial extent r2 (Bohr^2): 1260.6993
Zero-point vibrational energy (Hartree): 0.146985
Internal energy at 0 K (Hartree): -435.26663
Internal energy at 298.15 K (Hartree): -435.257085
Enthalpy at 298.15 K (Hartree): -435.256141
Free energy at 298.15 K (Hartree): -435.301421
Heat capacity at 298.15 K (cal/mol K): 32.938
Atomization energy at 0 K (kcal/mol): -1703.1541798591
Atomization energy at 298.15 K (kcal/mol): -1713.161693391
Atomization enthalpy at 298.15 K (kcal/mol): -1723.237605404
Atomization free energy at 298.15 K (kcal/mol): -1581.4921074301