Molecule SMILES: CC12C3C4CC1C4C23O
Rotational constants A, B, C (GHz): 2.66554, 1.89634, 1.44033
Dipole moment mu (Debye): 1.131
Isotropic polarizability alpha (Bohr^3): 78.66
HOMO energy (Hartree): -0.2262
LUMO energy (Hartree): 0.0778
HOMO-LUMO gap (Hartree): 0.304
Electronic spatial extent r2 (Bohr^2): 968.8787
Zero-point vibrational energy (Hartree): 0.159622
Internal energy at 0 K (Hartree): -385.817913
Internal energy at 298.15 K (Hartree): -385.81043
Enthalpy at 298.15 K (Hartree): -385.809486
Free energy at 298.15 K (Hartree): -385.849251
Heat capacity at 298.15 K (cal/mol K): 30.806
Atomization energy at 0 K (kcal/mol): -1867.735357852
Atomization energy at 298.15 K (kcal/mol): -1879.9272302131
Atomization enthalpy at 298.15 K (kcal/mol): -1890.596138231
Atomization free energy at 298.15 K (kcal/mol): -1738.1453367171