Molecule SMILES: O=C1CC2(C1)C1CC2O1
Rotational constants A, B, C (GHz): 4.6223, 1.13998, 1.02674
Dipole moment mu (Debye): 2.4526
Isotropic polarizability alpha (Bohr^3): 72.8
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): -0.0267
HOMO-LUMO gap (Hartree): 0.2141
Electronic spatial extent r2 (Bohr^2): 1144.0653
Zero-point vibrational energy (Hartree): 0.13454
Internal energy at 0 K (Hartree): -421.756549
Internal energy at 298.15 K (Hartree): -421.749143
Enthalpy at 298.15 K (Hartree): -421.748199
Free energy at 298.15 K (Hartree): -421.789136
Heat capacity at 298.15 K (cal/mol K): 29.1
Atomization energy at 0 K (kcal/mol): -1692.8956627271
Atomization energy at 298.15 K (kcal/mol): -1703.358120284
Atomization enthalpy at 298.15 K (kcal/mol): -1712.841036292
Atomization free energy at 298.15 K (kcal/mol): -1577.2043384331