Molecule SMILES: Cn1c(nn(c1=O)C)O
Rotational constants A, B, C (GHz): 2.55196, 1.67264, 1.02348
Dipole moment mu (Debye): 2.8008
Isotropic polarizability alpha (Bohr^3): 68.01
HOMO energy (Hartree): -0.2057
LUMO energy (Hartree): 0.044
HOMO-LUMO gap (Hartree): 0.2496
Electronic spatial extent r2 (Bohr^2): 1116.2609
Zero-point vibrational energy (Hartree): 0.124646
Internal energy at 0 K (Hartree): -471.254711
Internal energy at 298.15 K (Hartree): -471.245688
Enthalpy at 298.15 K (Hartree): -471.244744
Free energy at 298.15 K (Hartree): -471.28866
Heat capacity at 298.15 K (cal/mol K): 31.605
Atomization energy at 0 K (kcal/mol): -1559.341667239
Atomization energy at 298.15 K (kcal/mol): -1567.899007472
Atomization enthalpy at 298.15 K (kcal/mol): -1576.788927475
Atomization free energy at 298.15 K (kcal/mol): -1450.266170332