Molecule SMILES: CC1CC2CC(=O)CC12
Rotational constants A, B, C (GHz): 2.69355, 1.36346, 1.14928
Dipole moment mu (Debye): 2.9421
Isotropic polarizability alpha (Bohr^3): 81.34
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): -0.013
HOMO-LUMO gap (Hartree): 0.2218
Electronic spatial extent r2 (Bohr^2): 1165.2972
Zero-point vibrational energy (Hartree): 0.183528
Internal energy at 0 K (Hartree): -387.120503
Internal energy at 298.15 K (Hartree): -387.112224
Enthalpy at 298.15 K (Hartree): -387.111279
Free energy at 298.15 K (Hartree): -387.153869
Heat capacity at 298.15 K (cal/mol K): 32.515
Atomization energy at 0 K (kcal/mol): -2057.270686248
Atomization energy at 298.15 K (kcal/mol): -2070.7401669331
Atomization enthalpy at 298.15 K (kcal/mol): -2082.594439452
Atomization free energy at 298.15 K (kcal/mol): -1915.5822915931