Molecule SMILES: CC1OC2C3C2C2C3C12
Rotational constants A, B, C (GHz): 3.14988, 1.80724, 1.46811
Dipole moment mu (Debye): 1.4391
Isotropic polarizability alpha (Bohr^3): 77.02
HOMO energy (Hartree): -0.2113
LUMO energy (Hartree): 0.0772
HOMO-LUMO gap (Hartree): 0.2886
Electronic spatial extent r2 (Bohr^2): 949.8646
Zero-point vibrational energy (Hartree): 0.160929
Internal energy at 0 K (Hartree): -385.828044
Internal energy at 298.15 K (Hartree): -385.821057
Enthalpy at 298.15 K (Hartree): -385.820113
Free energy at 298.15 K (Hartree): -385.859447
Heat capacity at 298.15 K (cal/mol K): 28.995
Atomization energy at 0 K (kcal/mol): -1874.092651531
Atomization energy at 298.15 K (kcal/mol): -1886.595768356
Atomization enthalpy at 298.15 K (kcal/mol): -1897.264676374
Atomization free energy at 298.15 K (kcal/mol): -1744.543418481