Molecule SMILES: O=CC1C=CCC2OC12
Rotational constants A, B, C (GHz): 3.20962, 1.33759, 1.04785
Dipole moment mu (Debye): 3.4667
Isotropic polarizability alpha (Bohr^3): 74.32
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): -0.033
HOMO-LUMO gap (Hartree): 0.2076
Electronic spatial extent r2 (Bohr^2): 1126.8294
Zero-point vibrational energy (Hartree): 0.136224
Internal energy at 0 K (Hartree): -421.827352
Internal energy at 298.15 K (Hartree): -421.819552
Enthalpy at 298.15 K (Hartree): -421.818608
Free energy at 298.15 K (Hartree): -421.860535
Heat capacity at 298.15 K (cal/mol K): 29.071
Atomization energy at 0 K (kcal/mol): -1737.3251824541
Atomization energy at 298.15 K (kcal/mol): -1747.5404014651
Atomization enthalpy at 298.15 K (kcal/mol): -1757.023317473
Atomization free energy at 298.15 K (kcal/mol): -1622.0078535241