Molecule SMILES: CCn1c(ncc1O)C
Rotational constants A, B, C (GHz): 2.01431, 1.81393, 1.03598
Dipole moment mu (Debye): 3.0025
Isotropic polarizability alpha (Bohr^3): 78.26
HOMO energy (Hartree): -0.1895
LUMO energy (Hartree): 0.0478
HOMO-LUMO gap (Hartree): 0.2372
Electronic spatial extent r2 (Bohr^2): 1177.8312
Zero-point vibrational energy (Hartree): 0.15925
Internal energy at 0 K (Hartree): -419.253484
Internal energy at 298.15 K (Hartree): -419.244016
Enthalpy at 298.15 K (Hartree): -419.243071
Free energy at 298.15 K (Hartree): -419.287864
Heat capacity at 298.15 K (cal/mol K): 34.428
Atomization energy at 0 K (kcal/mol): -1843.5091178891
Atomization energy at 298.15 K (kcal/mol): -1854.454129867
Atomization enthalpy at 298.15 K (kcal/mol): -1865.122410376
Atomization free energy at 298.15 K (kcal/mol): -1715.211765294