Molecule SMILES: O=C1C2CC2OC11CC1
Rotational constants A, B, C (GHz): 2.79522, 1.74994, 1.29631
Dipole moment mu (Debye): 2.1939
Isotropic polarizability alpha (Bohr^3): 73.31
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): -0.0207
HOMO-LUMO gap (Hartree): 0.2122
Electronic spatial extent r2 (Bohr^2): 991.3291
Zero-point vibrational energy (Hartree): 0.135924
Internal energy at 0 K (Hartree): -421.818545
Internal energy at 298.15 K (Hartree): -421.811122
Enthalpy at 298.15 K (Hartree): -421.810177
Free energy at 298.15 K (Hartree): -421.850509
Heat capacity at 298.15 K (cal/mol K): 29.294
Atomization energy at 0 K (kcal/mol): -1731.798710691
Atomization energy at 298.15 K (kcal/mol): -1742.2505005951
Atomization enthalpy at 298.15 K (kcal/mol): -1751.732789094
Atomization free energy at 298.15 K (kcal/mol): -1615.7164482901