Molecule SMILES: OC1(CC=O)CC2CC12
Rotational constants A, B, C (GHz): 3.49445, 1.11803, 1.01258
Dipole moment mu (Debye): 3.2899
Isotropic polarizability alpha (Bohr^3): 75.27
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): -0.0192
HOMO-LUMO gap (Hartree): 0.2235
Electronic spatial extent r2 (Bohr^2): 1219.2573
Zero-point vibrational energy (Hartree): 0.157514
Internal energy at 0 K (Hartree): -423.003528
Internal energy at 298.15 K (Hartree): -422.994668
Enthalpy at 298.15 K (Hartree): -422.993724
Free energy at 298.15 K (Hartree): -423.037626
Heat capacity at 298.15 K (cal/mol K): 33.267
Atomization energy at 0 K (kcal/mol): -1847.5345881241
Atomization energy at 298.15 K (kcal/mol): -1858.8617530831
Atomization enthalpy at 298.15 K (kcal/mol): -1869.530661101
Atomization free energy at 298.15 K (kcal/mol): -1719.420468157