Molecule SMILES: Cc1cn(c(n1)O)C
Rotational constants A, B, C (GHz): 3.94779, 1.73205, 1.22226
Dipole moment mu (Debye): 2.1404
Isotropic polarizability alpha (Bohr^3): 67.9
HOMO energy (Hartree): -0.1945
LUMO energy (Hartree): 0.0525
HOMO-LUMO gap (Hartree): 0.247
Electronic spatial extent r2 (Bohr^2): 976.2318
Zero-point vibrational energy (Hartree): 0.130875
Internal energy at 0 K (Hartree): -379.972694
Internal energy at 298.15 K (Hartree): -379.964421
Enthalpy at 298.15 K (Hartree): -379.963477
Free energy at 298.15 K (Hartree): -380.005705
Heat capacity at 298.15 K (cal/mol K): 29.446
Atomization energy at 0 K (kcal/mol): -1571.501536641
Atomization energy at 298.15 K (kcal/mol): -1580.5301361331
Atomization enthalpy at 298.15 K (kcal/mol): -1589.420683645
Atomization free energy at 298.15 K (kcal/mol): -1464.843204402