Molecule SMILES: c1cn(nn1)C2CCC2
Rotational constants A, B, C (GHz): 5.03087, 1.01108, 0.97172
Dipole moment mu (Debye): 4.7391
Isotropic polarizability alpha (Bohr^3): 78.06
HOMO energy (Hartree): -0.2545
LUMO energy (Hartree): 0.0021
HOMO-LUMO gap (Hartree): 0.2566
Electronic spatial extent r2 (Bohr^2): 1254.5041
Zero-point vibrational energy (Hartree): 0.150474
Internal energy at 0 K (Hartree): -398.11874
Internal energy at 298.15 K (Hartree): -398.111283
Enthalpy at 298.15 K (Hartree): -398.110338
Free energy at 298.15 K (Hartree): -398.151543
Heat capacity at 298.15 K (cal/mol K): 28.174
Atomization energy at 0 K (kcal/mol): -1747.027726612
Atomization energy at 298.15 K (kcal/mol): -1758.3461064451
Atomization enthalpy at 298.15 K (kcal/mol): -1768.421390949
Atomization free energy at 298.15 K (kcal/mol): -1624.374189963