Molecule SMILES: CCC1OC2C3CC1C23
Rotational constants A, B, C (GHz): 3.74418, 1.27518, 1.14934
Dipole moment mu (Debye): 1.4349
Isotropic polarizability alpha (Bohr^3): 81.17
HOMO energy (Hartree): -0.2243
LUMO energy (Hartree): 0.0884
HOMO-LUMO gap (Hartree): 0.3127
Electronic spatial extent r2 (Bohr^2): 1160.8466
Zero-point vibrational energy (Hartree): 0.18427
Internal energy at 0 K (Hartree): -387.066029
Internal energy at 298.15 K (Hartree): -387.058273
Enthalpy at 298.15 K (Hartree): -387.057329
Free energy at 298.15 K (Hartree): -387.098228
Heat capacity at 298.15 K (cal/mol K): 31.23
Atomization energy at 0 K (kcal/mol): -2023.0877609821
Atomization energy at 298.15 K (kcal/mol): -2036.885428874
Atomization enthalpy at 298.15 K (kcal/mol): -2048.740328902
Atomization free energy at 298.15 K (kcal/mol): -1880.667063324