Molecule SMILES: OC1CC2C3CC3C12O
Rotational constants A, B, C (GHz): 2.15843, 1.82221, 1.55665
Dipole moment mu (Debye): 2.4466
Isotropic polarizability alpha (Bohr^3): 74.14
HOMO energy (Hartree): -0.2215
LUMO energy (Hartree): 0.0642
HOMO-LUMO gap (Hartree): 0.2857
Electronic spatial extent r2 (Bohr^2): 979.6364
Zero-point vibrational energy (Hartree): 0.158844
Internal energy at 0 K (Hartree): -422.960721
Internal energy at 298.15 K (Hartree): -422.952715
Enthalpy at 298.15 K (Hartree): -422.95177
Free energy at 298.15 K (Hartree): -422.992547
Heat capacity at 298.15 K (cal/mol K): 32.638
Atomization energy at 0 K (kcal/mol): -1820.672810361
Atomization energy at 298.15 K (kcal/mol): -1832.535868006
Atomization enthalpy at 298.15 K (kcal/mol): -1843.204148515
Atomization free energy at 298.15 K (kcal/mol): -1691.132989946