Molecule SMILES: Cc1c(c(oc1N)N)N
Rotational constants A, B, C (GHz): 2.26336, 1.60355, 0.95318
Dipole moment mu (Debye): 2.0558
Isotropic polarizability alpha (Bohr^3): 77.63
HOMO energy (Hartree): -0.1672
LUMO energy (Hartree): 0.0481
HOMO-LUMO gap (Hartree): 0.2152
Electronic spatial extent r2 (Bohr^2): 1215.7943
Zero-point vibrational energy (Hartree): 0.147801
Internal energy at 0 K (Hartree): -435.290495
Internal energy at 298.15 K (Hartree): -435.280484
Enthalpy at 298.15 K (Hartree): -435.27954
Free energy at 298.15 K (Hartree): -435.325941
Heat capacity at 298.15 K (cal/mol K): 36.302
Atomization energy at 0 K (kcal/mol): -1718.1296821441
Atomization energy at 298.15 K (kcal/mol): -1727.844776482
Atomization enthalpy at 298.15 K (kcal/mol): -1737.920688495
Atomization free energy at 298.15 K (kcal/mol): -1596.87862811