Molecule SMILES: Cn1cc(n(c1=O)C)N
Rotational constants A, B, C (GHz): 2.59539, 1.58312, 0.9983
Dipole moment mu (Debye): 4.3828
Isotropic polarizability alpha (Bohr^3): 76.48
HOMO energy (Hartree): -0.1707
LUMO energy (Hartree): 0.056
HOMO-LUMO gap (Hartree): 0.2267
Electronic spatial extent r2 (Bohr^2): 1173.0768
Zero-point vibrational energy (Hartree): 0.147985
Internal energy at 0 K (Hartree): -435.32115
Internal energy at 298.15 K (Hartree): -435.311503
Enthalpy at 298.15 K (Hartree): -435.310559
Free energy at 298.15 K (Hartree): -435.35551
Heat capacity at 298.15 K (cal/mol K): 34.35
Atomization energy at 0 K (kcal/mol): -1737.365970539
Atomization energy at 298.15 K (kcal/mol): -1747.309478153
Atomization enthalpy at 298.15 K (kcal/mol): -1757.385390166
Atomization free energy at 298.15 K (kcal/mol): -1615.433441731