Molecule SMILES: O=CC1=CCC2OC2C1
Rotational constants A, B, C (GHz): 3.55316, 1.21204, 0.98302
Dipole moment mu (Debye): 3.6534
Isotropic polarizability alpha (Bohr^3): 76.26
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): -0.0537
HOMO-LUMO gap (Hartree): 0.1983
Electronic spatial extent r2 (Bohr^2): 1177.6644
Zero-point vibrational energy (Hartree): 0.136601
Internal energy at 0 K (Hartree): -421.842445
Internal energy at 298.15 K (Hartree): -421.834834
Enthalpy at 298.15 K (Hartree): -421.833889
Free energy at 298.15 K (Hartree): -421.874876
Heat capacity at 298.15 K (cal/mol K): 28.88
Atomization energy at 0 K (kcal/mol): -1746.7961757911
Atomization energy at 298.15 K (kcal/mol): -1757.129994003
Atomization enthalpy at 298.15 K (kcal/mol): -1766.612282502
Atomization free energy at 298.15 K (kcal/mol): -1631.0069600931