Molecule SMILES: CC12CC(C1)OC2CO
Rotational constants A, B, C (GHz): 2.6117, 1.45305, 1.13468
Dipole moment mu (Debye): 2.8527
Isotropic polarizability alpha (Bohr^3): 77.84
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): 0.0755
HOMO-LUMO gap (Hartree): 0.3178
Electronic spatial extent r2 (Bohr^2): 1151.4796
Zero-point vibrational energy (Hartree): 0.18342
Internal energy at 0 K (Hartree): -424.20666
Internal energy at 298.15 K (Hartree): -424.19827
Enthalpy at 298.15 K (Hartree): -424.197326
Free energy at 298.15 K (Hartree): -424.23935
Heat capacity at 298.15 K (cal/mol K): 33.407
Atomization energy at 0 K (kcal/mol): -1974.6591263981
Atomization energy at 298.15 K (kcal/mol): -1988.058326075
Atomization enthalpy at 298.15 K (kcal/mol): -1999.913226103
Atomization free energy at 298.15 K (kcal/mol): -1832.2905119871