Molecule SMILES: O=CC1CC11CCOC1
Rotational constants A, B, C (GHz): 3.51175, 0.99924, 0.92075
Dipole moment mu (Debye): 2.165
Isotropic polarizability alpha (Bohr^3): 77.12
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): -0.0232
HOMO-LUMO gap (Hartree): 0.2264
Electronic spatial extent r2 (Bohr^2): 1308.598
Zero-point vibrational energy (Hartree): 0.159507
Internal energy at 0 K (Hartree): -423.025396
Internal energy at 298.15 K (Hartree): -423.01701
Enthalpy at 298.15 K (Hartree): -423.016066
Free energy at 298.15 K (Hartree): -423.059326
Heat capacity at 298.15 K (cal/mol K): 31.141
Atomization energy at 0 K (kcal/mol): -1861.2569549361
Atomization energy at 298.15 K (kcal/mol): -1872.8815591611
Atomization enthalpy at 298.15 K (kcal/mol): -1883.550467179
Atomization free energy at 298.15 K (kcal/mol): -1733.037413457