Molecule SMILES: C1OC23CC4C2C=CC134
Rotational constants A, B, C (GHz): 2.87392, 2.28458, 1.7275
Dipole moment mu (Debye): 1.631
Isotropic polarizability alpha (Bohr^3): 75.89
HOMO energy (Hartree): -0.2148
LUMO energy (Hartree): -0.0059
HOMO-LUMO gap (Hartree): 0.2089
Electronic spatial extent r2 (Bohr^2): 830.7403
Zero-point vibrational energy (Hartree): 0.137017
Internal energy at 0 K (Hartree): -384.544523
Internal energy at 298.15 K (Hartree): -384.538403
Enthalpy at 298.15 K (Hartree): -384.537458
Free energy at 298.15 K (Hartree): -384.574417
Heat capacity at 298.15 K (cal/mol K): 26.813
Atomization energy at 0 K (kcal/mol): -1696.5232922561
Atomization energy at 298.15 K (kcal/mol): -1707.7933538961
Atomization enthalpy at 298.15 K (kcal/mol): -1717.275642395
Atomization free energy at 298.15 K (kcal/mol): -1579.398109897