Molecule SMILES: CCC12NC1C1NC21C
Rotational constants A, B, C (GHz): 2.85455, 1.40767, 1.09468
Dipole moment mu (Debye): 3.114
Isotropic polarizability alpha (Bohr^3): 82.61
HOMO energy (Hartree): -0.1925
LUMO energy (Hartree): 0.072
HOMO-LUMO gap (Hartree): 0.2645
Electronic spatial extent r2 (Bohr^2): 1190.1224
Zero-point vibrational energy (Hartree): 0.181581
Internal energy at 0 K (Hartree): -383.170002
Internal energy at 298.15 K (Hartree): -383.161029
Enthalpy at 298.15 K (Hartree): -383.160085
Free energy at 298.15 K (Hartree): -383.203362
Heat capacity at 298.15 K (cal/mol K): 34.963
Atomization energy at 0 K (kcal/mol): -1927.4566444
Atomization energy at 298.15 K (kcal/mol): -1940.49000633
Atomization enthalpy at 298.15 K (kcal/mol): -1952.344906358
Atomization free energy at 298.15 K (kcal/mol): -1785.4042945251