Molecule SMILES: COC12CCC1C2C=O
Rotational constants A, B, C (GHz): 2.07205, 1.46003, 1.0378
Dipole moment mu (Debye): 2.9424
Isotropic polarizability alpha (Bohr^3): 77.71
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): -0.019
HOMO-LUMO gap (Hartree): 0.2166
Electronic spatial extent r2 (Bohr^2): 1212.101
Zero-point vibrational energy (Hartree): 0.157716
Internal energy at 0 K (Hartree): -422.99191
Internal energy at 298.15 K (Hartree): -422.982942
Enthalpy at 298.15 K (Hartree): -422.981998
Free energy at 298.15 K (Hartree): -423.025943
Heat capacity at 298.15 K (cal/mol K): 32.911
Atomization energy at 0 K (kcal/mol): -1840.2441885621
Atomization energy at 298.15 K (kcal/mol): -1851.5035825491
Atomization enthalpy at 298.15 K (kcal/mol): -1862.172490567
Atomization free energy at 298.15 K (kcal/mol): -1712.0892805101