Molecule SMILES: C1C2C3OC4C=C1C2C34
Rotational constants A, B, C (GHz): 3.06699, 2.24843, 1.97764
Dipole moment mu (Debye): 1.5474
Isotropic polarizability alpha (Bohr^3): 76.35
HOMO energy (Hartree): -0.2154
LUMO energy (Hartree): -0.0209
HOMO-LUMO gap (Hartree): 0.1945
Electronic spatial extent r2 (Bohr^2): 784.1422
Zero-point vibrational energy (Hartree): 0.138894
Internal energy at 0 K (Hartree): -384.59083
Internal energy at 298.15 K (Hartree): -384.585215
Enthalpy at 298.15 K (Hartree): -384.584271
Free energy at 298.15 K (Hartree): -384.620362
Heat capacity at 298.15 K (cal/mol K): 24.896
Atomization energy at 0 K (kcal/mol): -1725.581351519
Atomization energy at 298.15 K (kcal/mol): -1737.168305204
Atomization enthalpy at 298.15 K (kcal/mol): -1746.651221212
Atomization free energy at 298.15 K (kcal/mol): -1608.229010902