Molecule SMILES: OC12CC3C4C(C14)C3C2
Rotational constants A, B, C (GHz): 2.99275, 1.85556, 1.84093
Dipole moment mu (Debye): 1.2747
Isotropic polarizability alpha (Bohr^3): 76.11
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): 0.0762
HOMO-LUMO gap (Hartree): 0.3245
Electronic spatial extent r2 (Bohr^2): 867.9404
Zero-point vibrational energy (Hartree): 0.162393
Internal energy at 0 K (Hartree): -385.869468
Internal energy at 298.15 K (Hartree): -385.863157
Enthalpy at 298.15 K (Hartree): -385.862213
Free energy at 298.15 K (Hartree): -385.899533
Heat capacity at 298.15 K (cal/mol K): 28.177
Atomization energy at 0 K (kcal/mol): -1900.086584347
Atomization energy at 298.15 K (kcal/mol): -1913.013897256
Atomization enthalpy at 298.15 K (kcal/mol): -1923.682805274
Atomization free energy at 298.15 K (kcal/mol): -1769.6977442551