Molecule SMILES: CCC1C2NC2C2NC12
Rotational constants A, B, C (GHz): 2.86282, 1.46026, 1.1662
Dipole moment mu (Debye): 2.408
Isotropic polarizability alpha (Bohr^3): 81.37
HOMO energy (Hartree): -0.2219
LUMO energy (Hartree): 0.0649
HOMO-LUMO gap (Hartree): 0.2868
Electronic spatial extent r2 (Bohr^2): 1138.7511
Zero-point vibrational energy (Hartree): 0.184908
Internal energy at 0 K (Hartree): -383.221701
Internal energy at 298.15 K (Hartree): -383.213657
Enthalpy at 298.15 K (Hartree): -383.212713
Free energy at 298.15 K (Hartree): -383.254302
Heat capacity at 298.15 K (cal/mol K): 32.079
Atomization energy at 0 K (kcal/mol): -1959.898232191
Atomization energy at 298.15 K (kcal/mol): -1973.5145499821
Atomization enthalpy at 298.15 K (kcal/mol): -1985.36945001
Atomization free energy at 298.15 K (kcal/mol): -1817.369602985