Molecule SMILES: OC1CC23CC(C=C2)C13
Rotational constants A, B, C (GHz): 3.00047, 1.73201, 1.521
Dipole moment mu (Debye): 1.7442
Isotropic polarizability alpha (Bohr^3): 80.73
HOMO energy (Hartree): -0.2219
LUMO energy (Hartree): -0.0046
HOMO-LUMO gap (Hartree): 0.2173
Electronic spatial extent r2 (Bohr^2): 943.9501
Zero-point vibrational energy (Hartree): 0.160406
Internal energy at 0 K (Hartree): -385.775093
Internal energy at 298.15 K (Hartree): -385.768125
Enthalpy at 298.15 K (Hartree): -385.767181
Free energy at 298.15 K (Hartree): -385.805823
Heat capacity at 298.15 K (cal/mol K): 30.074
Atomization energy at 0 K (kcal/mol): -1840.8654224721
Atomization energy at 298.15 K (kcal/mol): -1853.3804619681
Atomization enthalpy at 298.15 K (kcal/mol): -1864.049369986
Atomization free energy at 298.15 K (kcal/mol): -1710.893875865