Molecule SMILES: ON=C1CC2(CC2O)C1
Rotational constants A, B, C (GHz): 3.89187, 0.9087, 0.82084
Dipole moment mu (Debye): 2.0949
Isotropic polarizability alpha (Bohr^3): 77.45
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): 0.008
HOMO-LUMO gap (Hartree): 0.2472
Electronic spatial extent r2 (Bohr^2): 1401.6957
Zero-point vibrational energy (Hartree): 0.145358
Internal energy at 0 K (Hartree): -439.007754
Internal energy at 298.15 K (Hartree): -438.998759
Enthalpy at 298.15 K (Hartree): -438.997815
Free energy at 298.15 K (Hartree): -439.041913
Heat capacity at 298.15 K (cal/mol K): 33.931
Atomization energy at 0 K (kcal/mol): -1701.582269814
Atomization energy at 298.15 K (kcal/mol): -1711.9355408051
Atomization enthalpy at 298.15 K (kcal/mol): -1722.011452818
Atomization free energy at 298.15 K (kcal/mol): -1579.8838018631