Molecule SMILES: O=C1OC2CC3C(C2)C13
Rotational constants A, B, C (GHz): 2.9736, 1.82109, 1.59585
Dipole moment mu (Debye): 4.9202
Isotropic polarizability alpha (Bohr^3): 70.72
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): 0.0175
HOMO-LUMO gap (Hartree): 0.2715
Electronic spatial extent r2 (Bohr^2): 890.7424
Zero-point vibrational energy (Hartree): 0.140103
Internal energy at 0 K (Hartree): -421.883824
Internal energy at 298.15 K (Hartree): -421.877657
Enthalpy at 298.15 K (Hartree): -421.876713
Free energy at 298.15 K (Hartree): -421.914196
Heat capacity at 298.15 K (cal/mol K): 25.928
Atomization energy at 0 K (kcal/mol): -1772.7618707021
Atomization energy at 298.15 K (kcal/mol): -1784.00181191
Atomization enthalpy at 298.15 K (kcal/mol): -1793.484727918
Atomization free energy at 298.15 K (kcal/mol): -1655.680613973