Molecule SMILES: c1c(cn2c1CCC2)N
Rotational constants A, B, C (GHz): 4.57099, 1.18568, 0.96434
Dipole moment mu (Debye): 1.8405
Isotropic polarizability alpha (Bohr^3): 84.7
HOMO energy (Hartree): -0.1663
LUMO energy (Hartree): 0.0574
HOMO-LUMO gap (Hartree): 0.2236
Electronic spatial extent r2 (Bohr^2): 1225.5203
Zero-point vibrational energy (Hartree): 0.163072
Internal energy at 0 K (Hartree): -382.114592
Internal energy at 298.15 K (Hartree): -382.106652
Enthalpy at 298.15 K (Hartree): -382.105708
Free energy at 298.15 K (Hartree): -382.146839
Heat capacity at 298.15 K (cal/mol K): 31.079
Atomization energy at 0 K (kcal/mol): -1893.028990624
Atomization energy at 298.15 K (kcal/mol): -1904.933463863
Atomization enthalpy at 298.15 K (kcal/mol): -1915.602371881
Atomization free energy at 298.15 K (kcal/mol): -1763.649185004