Molecule SMILES: CC12NC1CCC1NC21
Rotational constants A, B, C (GHz): 2.50666, 1.69322, 1.36644
Dipole moment mu (Debye): 2.4269
Isotropic polarizability alpha (Bohr^3): 81.67
HOMO energy (Hartree): -0.2238
LUMO energy (Hartree): 0.0719
HOMO-LUMO gap (Hartree): 0.2957
Electronic spatial extent r2 (Bohr^2): 1052.7749
Zero-point vibrational energy (Hartree): 0.185574
Internal energy at 0 K (Hartree): -383.236384
Internal energy at 298.15 K (Hartree): -383.228596
Enthalpy at 298.15 K (Hartree): -383.227652
Free energy at 298.15 K (Hartree): -383.268057
Heat capacity at 298.15 K (cal/mol K): 32.134
Atomization energy at 0 K (kcal/mol): -1969.111946838
Atomization energy at 298.15 K (kcal/mol): -1982.888906933
Atomization enthalpy at 298.15 K (kcal/mol): -1994.743806961
Atomization free energy at 298.15 K (kcal/mol): -1826.00098928