Molecule SMILES: CC1OC2CC3C2C13O
Rotational constants A, B, C (GHz): 2.22418, 2.0699, 1.47188
Dipole moment mu (Debye): 1.7768
Isotropic polarizability alpha (Bohr^3): 73.73
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): 0.0628
HOMO-LUMO gap (Hartree): 0.2999
Electronic spatial extent r2 (Bohr^2): 967.3026
Zero-point vibrational energy (Hartree): 0.159634
Internal energy at 0 K (Hartree): -422.993375
Internal energy at 298.15 K (Hartree): -422.985608
Enthalpy at 298.15 K (Hartree): -422.984664
Free energy at 298.15 K (Hartree): -423.02506
Heat capacity at 298.15 K (cal/mol K): 31.434
Atomization energy at 0 K (kcal/mol): -1841.1634892471
Atomization energy at 298.15 K (kcal/mol): -1853.1765215431
Atomization enthalpy at 298.15 K (kcal/mol): -1863.845429561
Atomization free energy at 298.15 K (kcal/mol): -1711.535190063