Molecule SMILES: CC12C3CC=C(C13)C2O
Rotational constants A, B, C (GHz): 2.33454, 1.98921, 1.36443
Dipole moment mu (Debye): 1.7578
Isotropic polarizability alpha (Bohr^3): 82.55
HOMO energy (Hartree): -0.2124
LUMO energy (Hartree): -0.0338
HOMO-LUMO gap (Hartree): 0.1786
Electronic spatial extent r2 (Bohr^2): 999.6879
Zero-point vibrational energy (Hartree): 0.159009
Internal energy at 0 K (Hartree): -385.796476
Internal energy at 298.15 K (Hartree): -385.788673
Enthalpy at 298.15 K (Hartree): -385.787729
Free energy at 298.15 K (Hartree): -385.828166
Heat capacity at 298.15 K (cal/mol K): 31.665
Atomization energy at 0 K (kcal/mol): -1854.283447419
Atomization energy at 298.15 K (kcal/mol): -1866.2745169001
Atomization enthalpy at 298.15 K (kcal/mol): -1876.943424918
Atomization free energy at 298.15 K (kcal/mol): -1724.9143094521