Molecule SMILES: CC1OC23CC12CC=C3
Rotational constants A, B, C (GHz): 3.36003, 1.5178, 1.38057
Dipole moment mu (Debye): 1.8292
Isotropic polarizability alpha (Bohr^3): 79.25
HOMO energy (Hartree): -0.2198
LUMO energy (Hartree): 0.008
HOMO-LUMO gap (Hartree): 0.2279
Electronic spatial extent r2 (Bohr^2): 1016.7664
Zero-point vibrational energy (Hartree): 0.159931
Internal energy at 0 K (Hartree): -385.845911
Internal energy at 298.15 K (Hartree): -385.838439
Enthalpy at 298.15 K (Hartree): -385.837494
Free energy at 298.15 K (Hartree): -385.877319
Heat capacity at 298.15 K (cal/mol K): 30.518
Atomization energy at 0 K (kcal/mol): -1885.3043548341
Atomization energy at 298.15 K (kcal/mol): -1897.503129794
Atomization enthalpy at 298.15 K (kcal/mol): -1908.171410303
Atomization free energy at 298.15 K (kcal/mol): -1755.758259329