Molecule SMILES: C1CC(=O)C2(C1)CC2
Rotational constants A, B, C (GHz): 3.00977, 2.20784, 1.47492
Dipole moment mu (Debye): 2.8413
Isotropic polarizability alpha (Bohr^3): 72.16
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): -0.0119
HOMO-LUMO gap (Hartree): 0.2231
Electronic spatial extent r2 (Bohr^2): 888.7878
Zero-point vibrational energy (Hartree): 0.155098
Internal energy at 0 K (Hartree): -347.83516
Internal energy at 298.15 K (Hartree): -347.827929
Enthalpy at 298.15 K (Hartree): -347.826984
Free energy at 298.15 K (Hartree): -347.86661
Heat capacity at 298.15 K (cal/mol K): 28.144
Atomization energy at 0 K (kcal/mol): -1782.406056523
Atomization energy at 298.15 K (kcal/mol): -1793.866880899
Atomization enthalpy at 298.15 K (kcal/mol): -1803.942792912
Atomization free energy at 298.15 K (kcal/mol): -1662.013434801