Molecule SMILES: C(C1CO1)C1C2CC1O2
Rotational constants A, B, C (GHz): 4.39177, 0.94822, 0.91888
Dipole moment mu (Debye): 3.0571
Isotropic polarizability alpha (Bohr^3): 75.43
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): 0.091
HOMO-LUMO gap (Hartree): 0.3246
Electronic spatial extent r2 (Bohr^2): 1321.6405
Zero-point vibrational energy (Hartree): 0.159046
Internal energy at 0 K (Hartree): -422.923308
Internal energy at 298.15 K (Hartree): -422.915412
Enthalpy at 298.15 K (Hartree): -422.914468
Free energy at 298.15 K (Hartree): -422.95682
Heat capacity at 298.15 K (cal/mol K): 30.066
Atomization energy at 0 K (kcal/mol): -1797.1958161441
Atomization energy at 298.15 K (kcal/mol): -1809.127899779
Atomization enthalpy at 298.15 K (kcal/mol): -1819.796807797
Atomization free energy at 298.15 K (kcal/mol): -1668.713975903