Molecule SMILES: CCc1cnn(c1O)C
Rotational constants A, B, C (GHz): 3.06858, 1.20768, 0.93565
Dipole moment mu (Debye): 2.6319
Isotropic polarizability alpha (Bohr^3): 79.44
HOMO energy (Hartree): -0.2075
LUMO energy (Hartree): 0.0407
HOMO-LUMO gap (Hartree): 0.2483
Electronic spatial extent r2 (Bohr^2): 1296.9976
Zero-point vibrational energy (Hartree): 0.15905
Internal energy at 0 K (Hartree): -419.233741
Internal energy at 298.15 K (Hartree): -419.223942
Enthalpy at 298.15 K (Hartree): -419.222998
Free energy at 298.15 K (Hartree): -419.269624
Heat capacity at 298.15 K (cal/mol K): 34.351
Atomization energy at 0 K (kcal/mol): -1831.120207702
Atomization energy at 298.15 K (kcal/mol): -1841.8575142011
Atomization enthalpy at 298.15 K (kcal/mol): -1852.5264222191
Atomization free energy at 298.15 K (kcal/mol): -1703.7660011341