Molecule SMILES: CC12CCC(OC1)C2O
Rotational constants A, B, C (GHz): 2.12529, 1.93573, 1.52779
Dipole moment mu (Debye): 1.4512
Isotropic polarizability alpha (Bohr^3): 76.29
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): 0.0761
HOMO-LUMO gap (Hartree): 0.3176
Electronic spatial extent r2 (Bohr^2): 1002.1344
Zero-point vibrational energy (Hartree): 0.184533
Internal energy at 0 K (Hartree): -424.243642
Internal energy at 298.15 K (Hartree): -424.235606
Enthalpy at 298.15 K (Hartree): -424.234662
Free energy at 298.15 K (Hartree): -424.275478
Heat capacity at 298.15 K (cal/mol K): 32.792
Atomization energy at 0 K (kcal/mol): -1997.8656642361
Atomization energy at 298.15 K (kcal/mol): -2011.4870020991
Atomization enthalpy at 298.15 K (kcal/mol): -2023.3419021271
Atomization free energy at 298.15 K (kcal/mol): -1854.9611571391