Molecule SMILES: C1CN1CCCN2CC2
Rotational constants A, B, C (GHz): 6.58863, 0.54772, 0.54167
Dipole moment mu (Debye): 1.1923
Isotropic polarizability alpha (Bohr^3): 88.29
HOMO energy (Hartree): -0.2302
LUMO energy (Hartree): 0.09
HOMO-LUMO gap (Hartree): 0.3201
Electronic spatial extent r2 (Bohr^2): 2108.3796
Zero-point vibrational energy (Hartree): 0.205584
Internal energy at 0 K (Hartree): -384.402327
Internal energy at 298.15 K (Hartree): -384.392629
Enthalpy at 298.15 K (Hartree): -384.391684
Free energy at 298.15 K (Hartree): -384.438242
Heat capacity at 298.15 K (cal/mol K): 35.422
Atomization energy at 0 K (kcal/mol): -2072.900052911
Atomization energy at 298.15 K (kcal/mol): -2087.2555763041
Atomization enthalpy at 298.15 K (kcal/mol): -2100.295840833
Atomization free energy at 298.15 K (kcal/mol): -1919.080026759