Molecule SMILES: CC12CC(C1)C1CC21O
Rotational constants A, B, C (GHz): 2.20921, 2.03994, 1.49953
Dipole moment mu (Debye): 1.204
Isotropic polarizability alpha (Bohr^3): 81.43
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): 0.075
HOMO-LUMO gap (Hartree): 0.3166
Electronic spatial extent r2 (Bohr^2): 993.4502
Zero-point vibrational energy (Hartree): 0.183519
Internal energy at 0 K (Hartree): -387.054048
Internal energy at 298.15 K (Hartree): -387.046167
Enthalpy at 298.15 K (Hartree): -387.045223
Free energy at 298.15 K (Hartree): -387.085545
Heat capacity at 298.15 K (cal/mol K): 33.207
Atomization energy at 0 K (kcal/mol): -2015.5695756531
Atomization energy at 298.15 K (kcal/mol): -2029.2888049201
Atomization enthalpy at 298.15 K (kcal/mol): -2041.143704948
Atomization free energy at 298.15 K (kcal/mol): -1872.7083666771