Molecule SMILES: O=CC1C2OCC=CC12
Rotational constants A, B, C (GHz): 3.03008, 1.26446, 1.19916
Dipole moment mu (Debye): 4.1544
Isotropic polarizability alpha (Bohr^3): 75.23
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): -0.0186
HOMO-LUMO gap (Hartree): 0.2164
Electronic spatial extent r2 (Bohr^2): 1097.9763
Zero-point vibrational energy (Hartree): 0.136303
Internal energy at 0 K (Hartree): -421.816955
Internal energy at 298.15 K (Hartree): -421.809223
Enthalpy at 298.15 K (Hartree): -421.808279
Free energy at 298.15 K (Hartree): -421.849537
Heat capacity at 298.15 K (cal/mol K): 29.214
Atomization energy at 0 K (kcal/mol): -1730.8009713811
Atomization energy at 298.15 K (kcal/mol): -1741.058861004
Atomization enthalpy at 298.15 K (kcal/mol): -1750.5417770121
Atomization free energy at 298.15 K (kcal/mol): -1615.106509542