Molecule SMILES: CC12CC(C1)C2CO
Rotational constants A, B, C (GHz): 3.11317, 1.77531, 1.41653
Dipole moment mu (Debye): 1.2681
Isotropic polarizability alpha (Bohr^3): 75.88
HOMO energy (Hartree): -0.2618
LUMO energy (Hartree): 0.0733
HOMO-LUMO gap (Hartree): 0.3352
Electronic spatial extent r2 (Bohr^2): 968.1866
Zero-point vibrational energy (Hartree): 0.177309
Internal energy at 0 K (Hartree): -348.95224
Internal energy at 298.15 K (Hartree): -348.944127
Enthalpy at 298.15 K (Hartree): -348.943183
Free energy at 298.15 K (Hartree): -348.984593
Heat capacity at 298.15 K (cal/mol K): 31.231
Atomization energy at 0 K (kcal/mol): -1855.5321903291
Atomization energy at 298.15 K (kcal/mol): -1868.216657255
Atomization enthalpy at 298.15 K (kcal/mol): -1879.479188787
Atomization free energy at 298.15 K (kcal/mol): -1722.3352474621