Molecule SMILES: c1coc(c1N)N
Rotational constants A, B, C (GHz): 3.75065, 3.37672, 1.79893
Dipole moment mu (Debye): 1.0632
Isotropic polarizability alpha (Bohr^3): 56.37
HOMO energy (Hartree): -0.1862
LUMO energy (Hartree): 0.0306
HOMO-LUMO gap (Hartree): 0.2168
Electronic spatial extent r2 (Bohr^2): 665.0627
Zero-point vibrational energy (Hartree): 0.10378
Internal energy at 0 K (Hartree): -340.652012
Internal energy at 298.15 K (Hartree): -340.645558
Enthalpy at 298.15 K (Hartree): -340.644614
Free energy at 298.15 K (Hartree): -340.68188
Heat capacity at 298.15 K (cal/mol K): 24.536
Atomization energy at 0 K (kcal/mol): -1274.461366365
Atomization energy at 298.15 K (kcal/mol): -1281.965118987
Atomization enthalpy at 298.15 K (kcal/mol): -1289.077305993
Atomization free energy at 298.15 K (kcal/mol): -1188.328853516