Molecule SMILES: O=C1NCC2COC1C2
Rotational constants A, B, C (GHz): 2.67679, 1.78718, 1.42817
Dipole moment mu (Debye): 4.8266
Isotropic polarizability alpha (Bohr^3): 70.94
HOMO energy (Hartree): -0.2282
LUMO energy (Hartree): 0.0241
HOMO-LUMO gap (Hartree): 0.2522
Electronic spatial extent r2 (Bohr^2): 957.0809
Zero-point vibrational energy (Hartree): 0.151811
Internal energy at 0 K (Hartree): -439.131708
Internal energy at 298.15 K (Hartree): -439.1246
Enthalpy at 298.15 K (Hartree): -439.123656
Free energy at 298.15 K (Hartree): -439.163299
Heat capacity at 298.15 K (cal/mol K): 28.066
Atomization energy at 0 K (kcal/mol): -1779.3645204
Atomization energy at 298.15 K (kcal/mol): -1790.901900874
Atomization enthalpy at 298.15 K (kcal/mol): -1800.977812887
Atomization free energy at 298.15 K (kcal/mol): -1656.054609337