Molecule SMILES: O=CC1C2CC1OC2
Rotational constants A, B, C (GHz): 4.89011, 1.62056, 1.59239
Dipole moment mu (Debye): 2.2549
Isotropic polarizability alpha (Bohr^3): 65.08
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): -0.0328
HOMO-LUMO gap (Hartree): 0.2124
Electronic spatial extent r2 (Bohr^2): 840.8337
Zero-point vibrational energy (Hartree): 0.131521
Internal energy at 0 K (Hartree): -383.718936
Internal energy at 298.15 K (Hartree): -383.712338
Enthalpy at 298.15 K (Hartree): -383.711393
Free energy at 298.15 K (Hartree): -383.750091
Heat capacity at 298.15 K (cal/mol K): 25.092
Atomization energy at 0 K (kcal/mol): -1573.141217658
Atomization energy at 298.15 K (kcal/mol): -1583.2215222341
Atomization enthalpy at 298.15 K (kcal/mol): -1592.111442237
Atomization free energy at 298.15 K (kcal/mol): -1465.6784188811