Molecule SMILES: C1CN1CCN2CC2
Rotational constants A, B, C (GHz): 6.66967, 0.87614, 0.87081
Dipole moment mu (Debye): 1.6262
Isotropic polarizability alpha (Bohr^3): 76.5
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): 0.0863
HOMO-LUMO gap (Hartree): 0.3159
Electronic spatial extent r2 (Bohr^2): 1387.945
Zero-point vibrational energy (Hartree): 0.177235
Internal energy at 0 K (Hartree): -345.113538
Internal energy at 298.15 K (Hartree): -345.105206
Enthalpy at 298.15 K (Hartree): -345.104262
Free energy at 298.15 K (Hartree): -345.147134
Heat capacity at 298.15 K (cal/mol K): 30.554
Atomization energy at 0 K (kcal/mol): -1795.873027172
Atomization energy at 298.15 K (kcal/mol): -1808.419442118
Atomization enthalpy at 298.15 K (kcal/mol): -1819.68197365
Atomization free energy at 298.15 K (kcal/mol): -1663.095887826