Molecule SMILES: CC12CC(C1)CC(O)C2
Rotational constants A, B, C (GHz): 2.64943, 1.43006, 1.12697
Dipole moment mu (Debye): 1.3543
Isotropic polarizability alpha (Bohr^3): 84.9
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): 0.0756
HOMO-LUMO gap (Hartree): 0.3293
Electronic spatial extent r2 (Bohr^2): 1185.5891
Zero-point vibrational energy (Hartree): 0.207566
Internal energy at 0 K (Hartree): -388.296397
Internal energy at 298.15 K (Hartree): -388.287887
Enthalpy at 298.15 K (Hartree): -388.286943
Free energy at 298.15 K (Hartree): -388.328801
Heat capacity at 298.15 K (cal/mol K): 34.94
Atomization energy at 0 K (kcal/mol): -2167.3031343801
Atomization energy at 298.15 K (kcal/mol): -2182.4047659741
Atomization enthalpy at 298.15 K (kcal/mol): -2195.445658012
Atomization free energy at 298.15 K (kcal/mol): -2011.6401142951