Molecule SMILES: CC12CC1(O)CCC2O
Rotational constants A, B, C (GHz): 2.18275, 1.71454, 1.3035
Dipole moment mu (Debye): 2.3454
Isotropic polarizability alpha (Bohr^3): 78.1
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): 0.0747
HOMO-LUMO gap (Hartree): 0.3249
Electronic spatial extent r2 (Bohr^2): 1081.8391
Zero-point vibrational energy (Hartree): 0.182008
Internal energy at 0 K (Hartree): -424.227663
Internal energy at 298.15 K (Hartree): -424.218505
Enthalpy at 298.15 K (Hartree): -424.217561
Free energy at 298.15 K (Hartree): -424.260684
Heat capacity at 298.15 K (cal/mol K): 36.111
Atomization energy at 0 K (kcal/mol): -1987.8386979251
Atomization energy at 298.15 K (kcal/mol): -2000.75597069
Atomization enthalpy at 298.15 K (kcal/mol): -2012.610870718
Atomization free energy at 298.15 K (kcal/mol): -1845.6777889931