Molecule SMILES: CCc1[nH]c(cn1)OC
Rotational constants A, B, C (GHz): 4.66152, 0.88721, 0.78897
Dipole moment mu (Debye): 2.8217
Isotropic polarizability alpha (Bohr^3): 80.22
HOMO energy (Hartree): -0.1917
LUMO energy (Hartree): 0.0454
HOMO-LUMO gap (Hartree): 0.2372
Electronic spatial extent r2 (Bohr^2): 1498.6906
Zero-point vibrational energy (Hartree): 0.159731
Internal energy at 0 K (Hartree): -419.243491
Internal energy at 298.15 K (Hartree): -419.234131
Enthalpy at 298.15 K (Hartree): -419.233187
Free energy at 298.15 K (Hartree): -419.278532
Heat capacity at 298.15 K (cal/mol K): 33.541
Atomization energy at 0 K (kcal/mol): -1837.238420452
Atomization energy at 298.15 K (kcal/mol): -1848.251203402
Atomization enthalpy at 298.15 K (kcal/mol): -1858.92011142
Atomization free energy at 298.15 K (kcal/mol): -1709.355851306