Molecule SMILES: COc1coc(c1N)N
Rotational constants A, B, C (GHz): 3.19981, 1.24186, 0.90513
Dipole moment mu (Debye): 1.3996
Isotropic polarizability alpha (Bohr^3): 72.76
HOMO energy (Hartree): -0.1759
LUMO energy (Hartree): 0.0505
HOMO-LUMO gap (Hartree): 0.2264
Electronic spatial extent r2 (Bohr^2): 1254.2155
Zero-point vibrational energy (Hartree): 0.13628
Internal energy at 0 K (Hartree): -455.146453
Internal energy at 298.15 K (Hartree): -455.137227
Enthalpy at 298.15 K (Hartree): -455.136282
Free energy at 298.15 K (Hartree): -455.180137
Heat capacity at 298.15 K (cal/mol K): 33.88
Atomization energy at 0 K (kcal/mol): -1640.0129692611
Atomization energy at 298.15 K (kcal/mol): -1649.33210542
Atomization enthalpy at 298.15 K (kcal/mol): -1658.814393919
Atomization free energy at 298.15 K (kcal/mol): -1524.393808502