Molecule SMILES: OC1C2CC1C1(CC1)O2
Rotational constants A, B, C (GHz): 3.55761, 1.33412, 1.25925
Dipole moment mu (Debye): 0.8399
Isotropic polarizability alpha (Bohr^3): 75.31
HOMO energy (Hartree): -0.219
LUMO energy (Hartree): 0.0672
HOMO-LUMO gap (Hartree): 0.2861
Electronic spatial extent r2 (Bohr^2): 1068.3852
Zero-point vibrational energy (Hartree): 0.159831
Internal energy at 0 K (Hartree): -422.978418
Internal energy at 298.15 K (Hartree): -422.970877
Enthalpy at 298.15 K (Hartree): -422.969933
Free energy at 298.15 K (Hartree): -423.009964
Heat capacity at 298.15 K (cal/mol K): 31.037
Atomization energy at 0 K (kcal/mol): -1831.777837134
Atomization energy at 298.15 K (kcal/mol): -1843.932686464
Atomization enthalpy at 298.15 K (kcal/mol): -1854.601594482
Atomization free energy at 298.15 K (kcal/mol): -1702.0623141991