Molecule SMILES: CC12CC1C1OC21CO
Rotational constants A, B, C (GHz): 2.93482, 1.42975, 1.1164
Dipole moment mu (Debye): 2.0672
Isotropic polarizability alpha (Bohr^3): 74.58
HOMO energy (Hartree): -0.2294
LUMO energy (Hartree): 0.0616
HOMO-LUMO gap (Hartree): 0.291
Electronic spatial extent r2 (Bohr^2): 1127.5813
Zero-point vibrational energy (Hartree): 0.157777
Internal energy at 0 K (Hartree): -422.948827
Internal energy at 298.15 K (Hartree): -422.940315
Enthalpy at 298.15 K (Hartree): -422.939371
Free energy at 298.15 K (Hartree): -422.981583
Heat capacity at 298.15 K (cal/mol K): 33.205
Atomization energy at 0 K (kcal/mol): -1813.2092183151
Atomization energy at 298.15 K (kcal/mol): -1824.7547564061
Atomization enthalpy at 298.15 K (kcal/mol): -1835.423664424
Atomization free energy at 298.15 K (kcal/mol): -1684.2529812701