Molecule SMILES: C1C2OCC11C=CCC21
Rotational constants A, B, C (GHz): 3.49061, 1.66622, 1.44415
Dipole moment mu (Debye): 1.8513
Isotropic polarizability alpha (Bohr^3): 79.04
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): 0.0099
HOMO-LUMO gap (Hartree): 0.2431
Electronic spatial extent r2 (Bohr^2): 950.1043
Zero-point vibrational energy (Hartree): 0.162795
Internal energy at 0 K (Hartree): -385.861117
Internal energy at 298.15 K (Hartree): -385.854737
Enthalpy at 298.15 K (Hartree): -385.853793
Free energy at 298.15 K (Hartree): -385.891396
Heat capacity at 298.15 K (cal/mol K): 27.735
Atomization energy at 0 K (kcal/mol): -1894.846256688
Atomization energy at 298.15 K (kcal/mol): -1907.730271476
Atomization enthalpy at 298.15 K (kcal/mol): -1918.399179494
Atomization free energy at 298.15 K (kcal/mol): -1764.591703522