Molecule SMILES: Cn1c(c(oc1=O)N)N
Rotational constants A, B, C (GHz): 2.41936, 1.67902, 1.00512
Dipole moment mu (Debye): 4.7034
Isotropic polarizability alpha (Bohr^3): 68.71
HOMO energy (Hartree): -0.1889
LUMO energy (Hartree): 0.0465
HOMO-LUMO gap (Hartree): 0.2354
Electronic spatial extent r2 (Bohr^2): 1127.5183
Zero-point vibrational energy (Hartree): 0.125115
Internal energy at 0 K (Hartree): -471.251915
Internal energy at 298.15 K (Hartree): -471.242909
Enthalpy at 298.15 K (Hartree): -471.241965
Free energy at 298.15 K (Hartree): -471.285443
Heat capacity at 298.15 K (cal/mol K): 32.717
Atomization energy at 0 K (kcal/mol): -1557.587152075
Atomization energy at 298.15 K (kcal/mol): -1566.155159961
Atomization enthalpy at 298.15 K (kcal/mol): -1575.045079964
Atomization free energy at 298.15 K (kcal/mol): -1448.247473879