Molecule SMILES: OCCN1C2CC2C1=O
Rotational constants A, B, C (GHz): 3.26105, 1.2659, 1.02401
Dipole moment mu (Debye): 4.8386
Isotropic polarizability alpha (Bohr^3): 73.24
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): -0.0019
HOMO-LUMO gap (Hartree): 0.2455
Electronic spatial extent r2 (Bohr^2): 1177.879
Zero-point vibrational energy (Hartree): 0.148331
Internal energy at 0 K (Hartree): -439.072921
Internal energy at 298.15 K (Hartree): -439.06477
Enthalpy at 298.15 K (Hartree): -439.063826
Free energy at 298.15 K (Hartree): -439.106129
Heat capacity at 298.15 K (cal/mol K): 30.774
Atomization energy at 0 K (kcal/mol): -1742.4751488171
Atomization energy at 298.15 K (kcal/mol): -1753.3580374041
Atomization enthalpy at 298.15 K (kcal/mol): -1763.433949417
Atomization free energy at 298.15 K (kcal/mol): -1620.1799198071