Molecule SMILES: OCC1(C=O)C2CCN12
Rotational constants A, B, C (GHz): 2.86514, 1.38611, 1.11696
Dipole moment mu (Debye): 3.523
Isotropic polarizability alpha (Bohr^3): 72.77
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): -0.0365
HOMO-LUMO gap (Hartree): 0.2139
Electronic spatial extent r2 (Bohr^2): 1116.0868
Zero-point vibrational energy (Hartree): 0.147322
Internal energy at 0 K (Hartree): -439.036819
Internal energy at 298.15 K (Hartree): -439.028425
Enthalpy at 298.15 K (Hartree): -439.027481
Free energy at 298.15 K (Hartree): -439.070017
Heat capacity at 298.15 K (cal/mol K): 31.565
Atomization energy at 0 K (kcal/mol): -1719.8208188991
Atomization energy at 298.15 K (kcal/mol): -1730.5512227991
Atomization enthalpy at 298.15 K (kcal/mol): -1740.627134812
Atomization free energy at 298.15 K (kcal/mol): -1597.5193147991