Molecule SMILES: C1C2C3C4C1N2CCN34
Rotational constants A, B, C (GHz): 3.11341, 2.13129, 1.71668
Dipole moment mu (Debye): 0.4668
Isotropic polarizability alpha (Bohr^3): 77.27
HOMO energy (Hartree): -0.2014
LUMO energy (Hartree): 0.0828
HOMO-LUMO gap (Hartree): 0.2842
Electronic spatial extent r2 (Bohr^2): 857.4157
Zero-point vibrational energy (Hartree): 0.164125
Internal energy at 0 K (Hartree): -382.010165
Internal energy at 298.15 K (Hartree): -382.004067
Enthalpy at 298.15 K (Hartree): -382.003123
Free energy at 298.15 K (Hartree): -382.040543
Heat capacity at 298.15 K (cal/mol K): 26.161
Atomization energy at 0 K (kcal/mol): -1827.500108281
Atomization energy at 298.15 K (kcal/mol): -1840.5604530981
Atomization enthalpy at 298.15 K (kcal/mol): -1851.229361116
Atomization free energy at 298.15 K (kcal/mol): -1696.9474883401