Molecule SMILES: Cc1c(c(oc1N)C)N
Rotational constants A, B, C (GHz): 2.2067, 1.61348, 0.94578
Dipole moment mu (Debye): 0.6854
Isotropic polarizability alpha (Bohr^3): 81.87
HOMO energy (Hartree): -0.1613
LUMO energy (Hartree): 0.0538
HOMO-LUMO gap (Hartree): 0.215
Electronic spatial extent r2 (Bohr^2): 1248.2104
Zero-point vibrational energy (Hartree): 0.15846
Internal energy at 0 K (Hartree): -419.242635
Internal energy at 298.15 K (Hartree): -419.232423
Enthalpy at 298.15 K (Hartree): -419.231479
Free energy at 298.15 K (Hartree): -419.277366
Heat capacity at 298.15 K (cal/mol K): 36.863
Atomization energy at 0 K (kcal/mol): -1836.7012727481
Atomization energy at 298.15 K (kcal/mol): -1847.17941803
Atomization enthalpy at 298.15 K (kcal/mol): -1857.848326048
Atomization free energy at 298.15 K (kcal/mol): -1708.624175812