Molecule SMILES: Cc1c(noc1NC)C
Rotational constants A, B, C (GHz): 3.11982, 1.22491, 0.89603
Dipole moment mu (Debye): 3.7396
Isotropic polarizability alpha (Bohr^3): 81.19
HOMO energy (Hartree): -0.196
LUMO energy (Hartree): 0.0263
HOMO-LUMO gap (Hartree): 0.2223
Electronic spatial extent r2 (Bohr^2): 1321.9866
Zero-point vibrational energy (Hartree): 0.158008
Internal energy at 0 K (Hartree): -419.216406
Internal energy at 298.15 K (Hartree): -419.206397
Enthalpy at 298.15 K (Hartree): -419.205453
Free energy at 298.15 K (Hartree): -419.251696
Heat capacity at 298.15 K (cal/mol K): 35.066
Atomization energy at 0 K (kcal/mol): -1820.2423391871
Atomization energy at 298.15 K (kcal/mol): -1830.847868796
Atomization enthalpy at 298.15 K (kcal/mol): -1841.516776814
Atomization free energy at 298.15 K (kcal/mol): -1692.516019782