Molecule SMILES: CC12CC3CC3C1C2O
Rotational constants A, B, C (GHz): 2.42279, 1.6889, 1.34861
Dipole moment mu (Debye): 1.5397
Isotropic polarizability alpha (Bohr^3): 81.17
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): 0.0715
HOMO-LUMO gap (Hartree): 0.3003
Electronic spatial extent r2 (Bohr^2): 1062.7499
Zero-point vibrational energy (Hartree): 0.183509
Internal energy at 0 K (Hartree): -387.065894
Internal energy at 298.15 K (Hartree): -387.0576
Enthalpy at 298.15 K (Hartree): -387.056656
Free energy at 298.15 K (Hartree): -387.098022
Heat capacity at 298.15 K (cal/mol K): 33.61
Atomization energy at 0 K (kcal/mol): -2023.0030472671
Atomization energy at 298.15 K (kcal/mol): -2036.4631153171
Atomization enthalpy at 298.15 K (kcal/mol): -2048.318015345
Atomization free energy at 298.15 K (kcal/mol): -1880.5377964701