Molecule SMILES: Cc1c(n(nc1O)C)N
Rotational constants A, B, C (GHz): 2.37246, 1.60564, 0.97158
Dipole moment mu (Debye): 2.7116
Isotropic polarizability alpha (Bohr^3): 76.86
HOMO energy (Hartree): -0.1983
LUMO energy (Hartree): 0.0436
HOMO-LUMO gap (Hartree): 0.2419
Electronic spatial extent r2 (Bohr^2): 1197.8245
Zero-point vibrational energy (Hartree): 0.147758
Internal energy at 0 K (Hartree): -435.293735
Internal energy at 298.15 K (Hartree): -435.283998
Enthalpy at 298.15 K (Hartree): -435.283054
Free energy at 298.15 K (Hartree): -435.328143
Heat capacity at 298.15 K (cal/mol K): 34.943
Atomization energy at 0 K (kcal/mol): -1720.162811304
Atomization energy at 298.15 K (kcal/mol): -1730.049843108
Atomization enthalpy at 298.15 K (kcal/mol): -1740.125755121
Atomization free energy at 298.15 K (kcal/mol): -1598.260402928