Molecule SMILES: CCn1c(ccn1)CO
Rotational constants A, B, C (GHz): 1.86849, 1.73798, 1.02443
Dipole moment mu (Debye): 1.359
Isotropic polarizability alpha (Bohr^3): 78.63
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): 0.0106
HOMO-LUMO gap (Hartree): 0.249
Electronic spatial extent r2 (Bohr^2): 1204.6091
Zero-point vibrational energy (Hartree): 0.16067
Internal energy at 0 K (Hartree): -419.228886
Internal energy at 298.15 K (Hartree): -419.219884
Enthalpy at 298.15 K (Hartree): -419.21894
Free energy at 298.15 K (Hartree): -419.263221
Heat capacity at 298.15 K (cal/mol K): 32.798
Atomization energy at 0 K (kcal/mol): -1828.073651507
Atomization energy at 298.15 K (kcal/mol): -1839.311082679
Atomization enthalpy at 298.15 K (kcal/mol): -1849.979990697
Atomization free energy at 298.15 K (kcal/mol): -1699.748061007