Molecule SMILES: C1CC12CC(C2)O
Rotational constants A, B, C (GHz): 6.95286, 1.66776, 1.5881
Dipole moment mu (Debye): 1.3878
Isotropic polarizability alpha (Bohr^3): 64.49
HOMO energy (Hartree): -0.2562
LUMO energy (Hartree): 0.0794
HOMO-LUMO gap (Hartree): 0.3356
Electronic spatial extent r2 (Bohr^2): 822.7533
Zero-point vibrational energy (Hartree): 0.148418
Internal energy at 0 K (Hartree): -309.68941
Internal energy at 298.15 K (Hartree): -309.682493
Enthalpy at 298.15 K (Hartree): -309.681548
Free energy at 298.15 K (Hartree): -309.720043
Heat capacity at 298.15 K (cal/mol K): 26.842
Atomization energy at 0 K (kcal/mol): -1594.794670721
Atomization energy at 298.15 K (kcal/mol): -1605.56335267
Atomization enthalpy at 298.15 K (kcal/mol): -1615.046896187
Atomization free energy at 298.15 K (kcal/mol): -1483.016492551