Molecule SMILES: CC1CC(=O)C2(C)CC12
Rotational constants A, B, C (GHz): 2.63943, 1.46314, 1.08333
Dipole moment mu (Debye): 3.0214
Isotropic polarizability alpha (Bohr^3): 82.7
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): -0.0062
HOMO-LUMO gap (Hartree): 0.2269
Electronic spatial extent r2 (Bohr^2): 1188.7338
Zero-point vibrational energy (Hartree): 0.182327
Internal energy at 0 K (Hartree): -387.127813
Internal energy at 298.15 K (Hartree): -387.118855
Enthalpy at 298.15 K (Hartree): -387.117911
Free energy at 298.15 K (Hartree): -387.161071
Heat capacity at 298.15 K (cal/mol K): 34.602
Atomization energy at 0 K (kcal/mol): -2061.8577770381
Atomization energy at 298.15 K (kcal/mol): -2074.9011791121
Atomization enthalpy at 298.15 K (kcal/mol): -2086.75607914
Atomization free energy at 298.15 K (kcal/mol): -1920.101611411