Molecule SMILES: Cc1cnc(o1)CNC
Rotational constants A, B, C (GHz): 3.42426, 0.99845, 0.9179
Dipole moment mu (Debye): 2.4113
Isotropic polarizability alpha (Bohr^3): 78.91
HOMO energy (Hartree): -0.2217
LUMO energy (Hartree): 0.0062
HOMO-LUMO gap (Hartree): 0.2278
Electronic spatial extent r2 (Bohr^2): 1374.7256
Zero-point vibrational energy (Hartree): 0.159808
Internal energy at 0 K (Hartree): -419.238596
Internal energy at 298.15 K (Hartree): -419.229305
Enthalpy at 298.15 K (Hartree): -419.22836
Free energy at 298.15 K (Hartree): -419.273899
Heat capacity at 298.15 K (cal/mol K): 32.929
Atomization energy at 0 K (kcal/mol): -1834.166763897
Atomization energy at 298.15 K (kcal/mol): -1845.222844968
Atomization enthalpy at 298.15 K (kcal/mol): -1855.891125477
Atomization free energy at 298.15 K (kcal/mol): -1706.448602109