Molecule SMILES: O=C1CC2COCCN12
Rotational constants A, B, C (GHz): 3.00638, 1.51348, 1.14193
Dipole moment mu (Debye): 2.5058
Isotropic polarizability alpha (Bohr^3): 73.12
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): 0.0268
HOMO-LUMO gap (Hartree): 0.2615
Electronic spatial extent r2 (Bohr^2): 1067.6597
Zero-point vibrational energy (Hartree): 0.150523
Internal energy at 0 K (Hartree): -439.109726
Internal energy at 298.15 K (Hartree): -439.102411
Enthalpy at 298.15 K (Hartree): -439.101467
Free energy at 298.15 K (Hartree): -439.141612
Heat capacity at 298.15 K (cal/mol K): 28.583
Atomization energy at 0 K (kcal/mol): -1765.5706175621
Atomization energy at 298.15 K (kcal/mol): -1776.9781036731
Atomization enthalpy at 298.15 K (kcal/mol): -1787.054015686
Atomization free energy at 298.15 K (kcal/mol): -1642.4458216541