Molecule SMILES: Cc1c(c(co1)NC)N
Rotational constants A, B, C (GHz): 3.1566, 1.19385, 0.88108
Dipole moment mu (Debye): 2.477
Isotropic polarizability alpha (Bohr^3): 80.63
HOMO energy (Hartree): -0.184
LUMO energy (Hartree): 0.0386
HOMO-LUMO gap (Hartree): 0.2227
Electronic spatial extent r2 (Bohr^2): 1330.9582
Zero-point vibrational energy (Hartree): 0.159235
Internal energy at 0 K (Hartree): -419.224543
Internal energy at 298.15 K (Hartree): -419.214822
Enthalpy at 298.15 K (Hartree): -419.213878
Free energy at 298.15 K (Hartree): -419.258953
Heat capacity at 298.15 K (cal/mol K): 35.472
Atomization energy at 0 K (kcal/mol): -1825.34837992
Atomization energy at 298.15 K (kcal/mol): -1836.134632121
Atomization enthalpy at 298.15 K (kcal/mol): -1846.803540139
Atomization free energy at 298.15 K (kcal/mol): -1697.069852595