Molecule SMILES: Cc1c(c(n(n1)C)O)N
Rotational constants A, B, C (GHz): 2.33257, 1.62053, 0.97279
Dipole moment mu (Debye): 1.8674
Isotropic polarizability alpha (Bohr^3): 76.34
HOMO energy (Hartree): -0.2035
LUMO energy (Hartree): 0.0458
HOMO-LUMO gap (Hartree): 0.2493
Electronic spatial extent r2 (Bohr^2): 1204.3793
Zero-point vibrational energy (Hartree): 0.147666
Internal energy at 0 K (Hartree): -435.28885
Internal energy at 298.15 K (Hartree): -435.278992
Enthalpy at 298.15 K (Hartree): -435.278048
Free energy at 298.15 K (Hartree): -435.324781
Heat capacity at 298.15 K (cal/mol K): 34.688
Atomization energy at 0 K (kcal/mol): -1717.097429839
Atomization energy at 298.15 K (kcal/mol): -1726.908533054
Atomization enthalpy at 298.15 K (kcal/mol): -1736.984445067
Atomization free energy at 298.15 K (kcal/mol): -1596.15071767