Molecule SMILES: O=C1NCC2CCOC12
Rotational constants A, B, C (GHz): 2.70737, 1.72181, 1.23969
Dipole moment mu (Debye): 5.0563
Isotropic polarizability alpha (Bohr^3): 70.94
HOMO energy (Hartree): -0.2289
LUMO energy (Hartree): 0.0242
HOMO-LUMO gap (Hartree): 0.2532
Electronic spatial extent r2 (Bohr^2): 1018.2056
Zero-point vibrational energy (Hartree): 0.151204
Internal energy at 0 K (Hartree): -439.133686
Internal energy at 298.15 K (Hartree): -439.126134
Enthalpy at 298.15 K (Hartree): -439.12519
Free energy at 298.15 K (Hartree): -439.167285
Heat capacity at 298.15 K (cal/mol K): 28.388
Atomization energy at 0 K (kcal/mol): -1780.6057332021
Atomization energy at 298.15 K (kcal/mol): -1791.86449968
Atomization enthalpy at 298.15 K (kcal/mol): -1801.940411693
Atomization free energy at 298.15 K (kcal/mol): -1658.555860211