Molecule SMILES: CCc1c(onn1)N
Rotational constants A, B, C (GHz): 3.26035, 1.80732, 1.25815
Dipole moment mu (Debye): 4.9052
Isotropic polarizability alpha (Bohr^3): 64.73
HOMO energy (Hartree): -0.2226
LUMO energy (Hartree): -0.0141
HOMO-LUMO gap (Hartree): 0.2085
Electronic spatial extent r2 (Bohr^2): 954.2263
Zero-point vibrational energy (Hartree): 0.118187
Internal energy at 0 K (Hartree): -395.970131
Internal energy at 298.15 K (Hartree): -395.962097
Enthalpy at 298.15 K (Hartree): -395.961153
Free energy at 298.15 K (Hartree): -396.003282
Heat capacity at 298.15 K (cal/mol K): 28.891
Atomization energy at 0 K (kcal/mol): -1421.28905973
Atomization energy at 298.15 K (kcal/mol): -1429.5784536201
Atomization enthalpy at 298.15 K (kcal/mol): -1437.8760051271
Atomization free energy at 298.15 K (kcal/mol): -1321.0959527181