Molecule SMILES: CCc1c(ccn1C)N
Rotational constants A, B, C (GHz): 1.89101, 1.7646, 0.98489
Dipole moment mu (Debye): 1.5052
Isotropic polarizability alpha (Bohr^3): 87.61
HOMO energy (Hartree): -0.1691
LUMO energy (Hartree): 0.0479
HOMO-LUMO gap (Hartree): 0.2169
Electronic spatial extent r2 (Bohr^2): 1258.2893
Zero-point vibrational energy (Hartree): 0.182746
Internal energy at 0 K (Hartree): -383.30568
Internal energy at 298.15 K (Hartree): -383.295454
Enthalpy at 298.15 K (Hartree): -383.294509
Free energy at 298.15 K (Hartree): -383.341314
Heat capacity at 298.15 K (cal/mol K): 36.823
Atomization energy at 0 K (kcal/mol): -2012.595810502
Atomization energy at 298.15 K (kcal/mol): -2024.8429036551
Atomization enthalpy at 298.15 K (kcal/mol): -2036.697176174
Atomization free energy at 298.15 K (kcal/mol): -1871.970416093