Molecule SMILES: c1coc2c1NCCN2
Rotational constants A, B, C (GHz): 3.46248, 1.60628, 1.13948
Dipole moment mu (Debye): 1.7241
Isotropic polarizability alpha (Bohr^3): 74.68
HOMO energy (Hartree): -0.1764
LUMO energy (Hartree): 0.0351
HOMO-LUMO gap (Hartree): 0.2114
Electronic spatial extent r2 (Bohr^2): 1035.1016
Zero-point vibrational energy (Hartree): 0.14048
Internal energy at 0 K (Hartree): -418.024195
Internal energy at 298.15 K (Hartree): -418.017306
Enthalpy at 298.15 K (Hartree): -418.016362
Free energy at 298.15 K (Hartree): -418.05534
Heat capacity at 298.15 K (cal/mol K): 28.002
Atomization energy at 0 K (kcal/mol): -1699.970826702
Atomization energy at 298.15 K (kcal/mol): -1710.7570789031
Atomization enthalpy at 298.15 K (kcal/mol): -1720.239994911
Atomization free energy at 298.15 K (kcal/mol): -1583.014444264