Molecule SMILES: CC12CC3C4OC1C4C23
Rotational constants A, B, C (GHz): 2.97931, 1.92276, 1.76074
Dipole moment mu (Debye): 1.6105
Isotropic polarizability alpha (Bohr^3): 77.1
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): 0.0644
HOMO-LUMO gap (Hartree): 0.2992
Electronic spatial extent r2 (Bohr^2): 885.4789
Zero-point vibrational energy (Hartree): 0.160971
Internal energy at 0 K (Hartree): -385.820727
Internal energy at 298.15 K (Hartree): -385.814179
Enthalpy at 298.15 K (Hartree): -385.813235
Free energy at 298.15 K (Hartree): -385.851125
Heat capacity at 298.15 K (cal/mol K): 28.136
Atomization energy at 0 K (kcal/mol): -1869.501168178
Atomization energy at 298.15 K (kcal/mol): -1882.2797614541
Atomization enthalpy at 298.15 K (kcal/mol): -1892.948669472
Atomization free energy at 298.15 K (kcal/mol): -1739.3212885831