Molecule SMILES: CCc1ccnn1CC
Rotational constants A, B, C (GHz): 1.85166, 1.73044, 1.00946
Dipole moment mu (Debye): 2.5331
Isotropic polarizability alpha (Bohr^3): 85.75
HOMO energy (Hartree): -0.2265
LUMO energy (Hartree): 0.0273
HOMO-LUMO gap (Hartree): 0.2538
Electronic spatial extent r2 (Bohr^2): 1256.8877
Zero-point vibrational energy (Hartree): 0.183741
Internal energy at 0 K (Hartree): -383.306678
Internal energy at 298.15 K (Hartree): -383.297297
Enthalpy at 298.15 K (Hartree): -383.296353
Free energy at 298.15 K (Hartree): -383.341484
Heat capacity at 298.15 K (cal/mol K): 34.308
Atomization energy at 0 K (kcal/mol): -2013.222064484
Atomization energy at 298.15 K (kcal/mol): -2025.999402742
Atomization enthalpy at 298.15 K (kcal/mol): -2037.85430277
Atomization free energy at 298.15 K (kcal/mol): -1872.077092623