Molecule SMILES: O=C1NCC2OCC2=C1
Rotational constants A, B, C (GHz): 3.87907, 1.33162, 1.03299
Dipole moment mu (Debye): 2.4817
Isotropic polarizability alpha (Bohr^3): 72.2
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): -0.0405
HOMO-LUMO gap (Hartree): 0.2062
Electronic spatial extent r2 (Bohr^2): 1094.7285
Zero-point vibrational energy (Hartree): 0.126623
Internal energy at 0 K (Hartree): -437.89511
Internal energy at 298.15 K (Hartree): -437.887945
Enthalpy at 298.15 K (Hartree): -437.887001
Free energy at 298.15 K (Hartree): -437.926743
Heat capacity at 298.15 K (cal/mol K): 27.738
Atomization energy at 0 K (kcal/mol): -1631.239765932
Atomization energy at 298.15 K (kcal/mol): -1640.9642729051
Atomization enthalpy at 298.15 K (kcal/mol): -1649.854192908
Atomization free energy at 298.15 K (kcal/mol): -1521.327172019