Molecule SMILES: CC1C2CC(=O)CC12
Rotational constants A, B, C (GHz): 3.32971, 1.77086, 1.70688
Dipole moment mu (Debye): 2.7931
Isotropic polarizability alpha (Bohr^3): 70.61
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): -0.0147
HOMO-LUMO gap (Hartree): 0.2239
Electronic spatial extent r2 (Bohr^2): 873.4052
Zero-point vibrational energy (Hartree): 0.154515
Internal energy at 0 K (Hartree): -347.829645
Internal energy at 298.15 K (Hartree): -347.822271
Enthalpy at 298.15 K (Hartree): -347.821327
Free energy at 298.15 K (Hartree): -347.86124
Heat capacity at 298.15 K (cal/mol K): 28.528
Atomization energy at 0 K (kcal/mol): -1778.9453443881
Atomization energy at 298.15 K (kcal/mol): -1790.3164349771
Atomization enthalpy at 298.15 K (kcal/mol): -1800.392974499
Atomization free energy at 298.15 K (kcal/mol): -1658.6437114711