Molecule SMILES: CC12CCC1CC2O
Rotational constants A, B, C (GHz): 2.61913, 2.10726, 1.72198
Dipole moment mu (Debye): 1.2742
Isotropic polarizability alpha (Bohr^3): 74.35
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): 0.0748
HOMO-LUMO gap (Hartree): 0.3222
Electronic spatial extent r2 (Bohr^2): 895.624
Zero-point vibrational energy (Hartree): 0.176964
Internal energy at 0 K (Hartree): -348.98252
Internal energy at 298.15 K (Hartree): -348.97444
Enthalpy at 298.15 K (Hartree): -348.973496
Free energy at 298.15 K (Hartree): -349.014513
Heat capacity at 298.15 K (cal/mol K): 31.497
Atomization energy at 0 K (kcal/mol): -1874.5331628491
Atomization energy at 298.15 K (kcal/mol): -1887.2383375721
Atomization enthalpy at 298.15 K (kcal/mol): -1898.500869104
Atomization free energy at 298.15 K (kcal/mol): -1741.1103167421