Molecule SMILES: C1C2C=CC3(COC3)C12
Rotational constants A, B, C (GHz): 3.52601, 1.37112, 1.21929
Dipole moment mu (Debye): 1.9823
Isotropic polarizability alpha (Bohr^3): 79.97
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): 0.0092
HOMO-LUMO gap (Hartree): 0.2428
Electronic spatial extent r2 (Bohr^2): 1070.9534
Zero-point vibrational energy (Hartree): 0.160995
Internal energy at 0 K (Hartree): -385.860639
Internal energy at 298.15 K (Hartree): -385.853241
Enthalpy at 298.15 K (Hartree): -385.852296
Free energy at 298.15 K (Hartree): -385.892938
Heat capacity at 298.15 K (cal/mol K): 29.267
Atomization energy at 0 K (kcal/mol): -1894.5463073861
Atomization energy at 298.15 K (kcal/mol): -1906.7915180121
Atomization enthalpy at 298.15 K (kcal/mol): -1917.459798521
Atomization free energy at 298.15 K (kcal/mol): -1765.5593224001