Molecule SMILES: CC12CCC3CC(O1)C23
Rotational constants A, B, C (GHz): 2.6643, 1.91188, 1.43031
Dipole moment mu (Debye): 1.6388
Isotropic polarizability alpha (Bohr^3): 80.69
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): 0.076
HOMO-LUMO gap (Hartree): 0.3131
Electronic spatial extent r2 (Bohr^2): 997.0365
Zero-point vibrational energy (Hartree): 0.184394
Internal energy at 0 K (Hartree): -387.084426
Internal energy at 298.15 K (Hartree): -387.076816
Enthalpy at 298.15 K (Hartree): -387.075872
Free energy at 298.15 K (Hartree): -387.116569
Heat capacity at 298.15 K (cal/mol K): 30.967
Atomization energy at 0 K (kcal/mol): -2034.6320440551
Atomization energy at 298.15 K (kcal/mol): -2048.5213282611
Atomization enthalpy at 298.15 K (kcal/mol): -2060.376228289
Atomization free energy at 298.15 K (kcal/mol): -1892.1762058931