Molecule SMILES: C1C2N3CC22C3CCN12
Rotational constants A, B, C (GHz): 3.45935, 1.51295, 1.09687
Dipole moment mu (Debye): 1.7889
Isotropic polarizability alpha (Bohr^3): 83.53
HOMO energy (Hartree): -0.1852
LUMO energy (Hartree): 0.0035
HOMO-LUMO gap (Hartree): 0.1887
Electronic spatial extent r2 (Bohr^2): 1099.798
Zero-point vibrational energy (Hartree): 0.162576
Internal energy at 0 K (Hartree): -382.083143
Internal energy at 298.15 K (Hartree): -382.075732
Enthalpy at 298.15 K (Hartree): -382.074788
Free energy at 298.15 K (Hartree): -382.115138
Heat capacity at 298.15 K (cal/mol K): 28.993
Atomization energy at 0 K (kcal/mol): -1873.294460083
Atomization energy at 298.15 K (kcal/mol): -1885.5308855831
Atomization enthalpy at 298.15 K (kcal/mol): -1896.199793601
Atomization free energy at 298.15 K (kcal/mol): -1743.756522195