Molecule SMILES: OC12CC3C(CC1=O)C23
Rotational constants A, B, C (GHz): 2.61674, 2.0063, 1.42768
Dipole moment mu (Debye): 2.6558
Isotropic polarizability alpha (Bohr^3): 70.85
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): -0.0226
HOMO-LUMO gap (Hartree): 0.2256
Electronic spatial extent r2 (Bohr^2): 922.6877
Zero-point vibrational energy (Hartree): 0.136977
Internal energy at 0 K (Hartree): -421.826689
Internal energy at 298.15 K (Hartree): -421.819678
Enthalpy at 298.15 K (Hartree): -421.818734
Free energy at 298.15 K (Hartree): -421.857774
Heat capacity at 298.15 K (cal/mol K): 28.852
Atomization energy at 0 K (kcal/mol): -1736.9091439871
Atomization energy at 298.15 K (kcal/mol): -1747.6194675991
Atomization enthalpy at 298.15 K (kcal/mol): -1757.102383607
Atomization free energy at 298.15 K (kcal/mol): -1620.275301175