Molecule SMILES: CC12CCC3C1C2C3O
Rotational constants A, B, C (GHz): 2.8002, 1.55353, 1.20416
Dipole moment mu (Debye): 1.8006
Isotropic polarizability alpha (Bohr^3): 81.42
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): 0.0894
HOMO-LUMO gap (Hartree): 0.3315
Electronic spatial extent r2 (Bohr^2): 1102.7141
Zero-point vibrational energy (Hartree): 0.183962
Internal energy at 0 K (Hartree): -387.075815
Internal energy at 298.15 K (Hartree): -387.067797
Enthalpy at 298.15 K (Hartree): -387.066853
Free energy at 298.15 K (Hartree): -387.107737
Heat capacity at 298.15 K (cal/mol K): 32.754
Atomization energy at 0 K (kcal/mol): -2029.228564056
Atomization energy at 298.15 K (kcal/mol): -2042.8618245901
Atomization enthalpy at 298.15 K (kcal/mol): -2054.716724618
Atomization free energy at 298.15 K (kcal/mol): -1886.6340464051