Molecule SMILES: c1coc(c1N)N2CC2
Rotational constants A, B, C (GHz): 2.97569, 1.42454, 1.04335
Dipole moment mu (Debye): 1.0308
Isotropic polarizability alpha (Bohr^3): 77.99
HOMO energy (Hartree): -0.183
LUMO energy (Hartree): 0.026
HOMO-LUMO gap (Hartree): 0.2091
Electronic spatial extent r2 (Bohr^2): 1142.2279
Zero-point vibrational energy (Hartree): 0.137291
Internal energy at 0 K (Hartree): -417.993747
Internal energy at 298.15 K (Hartree): -417.985734
Enthalpy at 298.15 K (Hartree): -417.98479
Free energy at 298.15 K (Hartree): -418.026571
Heat capacity at 298.15 K (cal/mol K): 30.613
Atomization energy at 0 K (kcal/mol): -1680.86443267
Atomization energy at 298.15 K (kcal/mol): -1690.945364755
Atomization enthalpy at 298.15 K (kcal/mol): -1700.428280763
Atomization free energy at 298.15 K (kcal/mol): -1564.961637843