Molecule SMILES: CCn1cnc(n1)N
Rotational constants A, B, C (GHz): 5.0345, 1.41211, 1.18494
Dipole moment mu (Debye): 2.2007
Isotropic polarizability alpha (Bohr^3): 67.58
HOMO energy (Hartree): -0.2081
LUMO energy (Hartree): 0.0226
HOMO-LUMO gap (Hartree): 0.2308
Electronic spatial extent r2 (Bohr^2): 1021.9512
Zero-point vibrational energy (Hartree): 0.133028
Internal energy at 0 K (Hartree): -376.137201
Internal energy at 298.15 K (Hartree): -376.129502
Enthalpy at 298.15 K (Hartree): -376.128558
Free energy at 298.15 K (Hartree): -376.169538
Heat capacity at 298.15 K (cal/mol K): 28.102
Atomization energy at 0 K (kcal/mol): -1513.856049865
Atomization energy at 298.15 K (kcal/mol): -1523.244212014
Atomization enthalpy at 298.15 K (kcal/mol): -1532.134759526
Atomization free energy at 298.15 K (kcal/mol): -1406.414586394