Molecule SMILES: C1C2CC11C=CCN21
Rotational constants A, B, C (GHz): 4.30893, 2.26333, 1.97196
Dipole moment mu (Debye): 1.209
Isotropic polarizability alpha (Bohr^3): 73.62
HOMO energy (Hartree): -0.2064
LUMO energy (Hartree): 0.0101
HOMO-LUMO gap (Hartree): 0.2165
Electronic spatial extent r2 (Bohr^2): 743.0687
Zero-point vibrational energy (Hartree): 0.144384
Internal energy at 0 K (Hartree): -326.632765
Internal energy at 298.15 K (Hartree): -326.627038
Enthalpy at 298.15 K (Hartree): -326.626094
Free energy at 298.15 K (Hartree): -326.662065
Heat capacity at 298.15 K (cal/mol K): 24.795
Atomization energy at 0 K (kcal/mol): -1643.4730538871
Atomization energy at 298.15 K (kcal/mol): -1654.9890990551
Atomization enthalpy at 298.15 K (kcal/mol): -1664.472642572
Atomization free energy at 298.15 K (kcal/mol): -1528.364685454