Molecule SMILES: CC12C3C1C1(O)C3C21C
Rotational constants A, B, C (GHz): 2.53485, 1.70073, 1.34191
Dipole moment mu (Debye): 1.5932
Isotropic polarizability alpha (Bohr^3): 79.39
HOMO energy (Hartree): -0.2081
LUMO energy (Hartree): 0.0709
HOMO-LUMO gap (Hartree): 0.2789
Electronic spatial extent r2 (Bohr^2): 1040.5042
Zero-point vibrational energy (Hartree): 0.156719
Internal energy at 0 K (Hartree): -385.786445
Internal energy at 298.15 K (Hartree): -385.77781
Enthalpy at 298.15 K (Hartree): -385.776866
Free energy at 298.15 K (Hartree): -385.818969
Heat capacity at 298.15 K (cal/mol K): 33.809
Atomization energy at 0 K (kcal/mol): -1847.9889046401
Atomization energy at 298.15 K (kcal/mol): -1859.4578866331
Atomization enthalpy at 298.15 K (kcal/mol): -1870.126794651
Atomization free energy at 298.15 K (kcal/mol): -1719.143109179