Molecule SMILES: CCC1CC(=O)C1(C)C
Rotational constants A, B, C (GHz): 2.43877, 1.14799, 0.96647
Dipole moment mu (Debye): 2.8251
Isotropic polarizability alpha (Bohr^3): 86.2
HOMO energy (Hartree): -0.232
LUMO energy (Hartree): -0.0132
HOMO-LUMO gap (Hartree): 0.2187
Electronic spatial extent r2 (Bohr^2): 1372.5766
Zero-point vibrational energy (Hartree): 0.203014
Internal energy at 0 K (Hartree): -388.315877
Internal energy at 298.15 K (Hartree): -388.305365
Enthalpy at 298.15 K (Hartree): -388.304421
Free energy at 298.15 K (Hartree): -388.351202
Heat capacity at 298.15 K (cal/mol K): 38.933
Atomization energy at 0 K (kcal/mol): -2179.5270097001
Atomization energy at 298.15 K (kcal/mol): -2193.3723682761
Atomization enthalpy at 298.15 K (kcal/mol): -2206.413260314
Atomization free energy at 298.15 K (kcal/mol): -2025.6969434041