Molecule SMILES: CC1C2C3CC(=O)C2C13
Rotational constants A, B, C (GHz): 4.7507, 1.19235, 1.08659
Dipole moment mu (Debye): 3.3152
Isotropic polarizability alpha (Bohr^3): 80.13
HOMO energy (Hartree): -0.231
LUMO energy (Hartree): -0.008
HOMO-LUMO gap (Hartree): 0.223
Electronic spatial extent r2 (Bohr^2): 1147.2645
Zero-point vibrational energy (Hartree): 0.160737
Internal energy at 0 K (Hartree): -385.877339
Internal energy at 298.15 K (Hartree): -385.87002
Enthalpy at 298.15 K (Hartree): -385.869076
Free energy at 298.15 K (Hartree): -385.908902
Heat capacity at 298.15 K (cal/mol K): 29.552
Atomization energy at 0 K (kcal/mol): -1905.0257076861
Atomization energy at 298.15 K (kcal/mol): -1917.3204915231
Atomization enthalpy at 298.15 K (kcal/mol): -1927.989399541
Atomization free energy at 298.15 K (kcal/mol): -1775.5768760761