Molecule SMILES: OCCC1(O)CN2CC12
Rotational constants A, B, C (GHz): 3.20387, 0.99112, 0.89917
Dipole moment mu (Debye): 2.6561
Isotropic polarizability alpha (Bohr^3): 74.49
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): 0.0583
HOMO-LUMO gap (Hartree): 0.289
Electronic spatial extent r2 (Bohr^2): 1355.3571
Zero-point vibrational energy (Hartree): 0.169516
Internal energy at 0 K (Hartree): -440.220356
Internal energy at 298.15 K (Hartree): -440.210979
Enthalpy at 298.15 K (Hartree): -440.210035
Free energy at 298.15 K (Hartree): -440.254705
Heat capacity at 298.15 K (cal/mol K): 35.047
Atomization energy at 0 K (kcal/mol): -1834.6493183181
Atomization energy at 298.15 K (kcal/mol): -1846.539986359
Atomization enthalpy at 298.15 K (kcal/mol): -1857.801890382
Atomization free energy at 298.15 K (kcal/mol): -1699.699115305