Molecule SMILES: COc1coc(n1)N
Rotational constants A, B, C (GHz): 5.06887, 1.5023, 1.16859
Dipole moment mu (Debye): 2.004
Isotropic polarizability alpha (Bohr^3): 60.64
HOMO energy (Hartree): -0.1888
LUMO energy (Hartree): 0.0345
HOMO-LUMO gap (Hartree): 0.2233
Electronic spatial extent r2 (Bohr^2): 972.7003
Zero-point vibrational energy (Hartree): 0.107817
Internal energy at 0 K (Hartree): -415.881679
Internal energy at 298.15 K (Hartree): -415.874057
Enthalpy at 298.15 K (Hartree): -415.873113
Free energy at 298.15 K (Hartree): -415.913909
Heat capacity at 298.15 K (cal/mol K): 27.417
Atomization energy at 0 K (kcal/mol): -1378.0555721571
Atomization energy at 298.15 K (kcal/mol): -1385.7149470111
Atomization enthalpy at 298.15 K (kcal/mol): -1393.419502513
Atomization free energy at 298.15 K (kcal/mol): -1284.022093489