Molecule SMILES: CC12CN1CCC1NC21
Rotational constants A, B, C (GHz): 2.44885, 1.80569, 1.31564
Dipole moment mu (Debye): 1.9336
Isotropic polarizability alpha (Bohr^3): 81.81
HOMO energy (Hartree): -0.2176
LUMO energy (Hartree): 0.0691
HOMO-LUMO gap (Hartree): 0.2867
Electronic spatial extent r2 (Bohr^2): 1053.3308
Zero-point vibrational energy (Hartree): 0.185132
Internal energy at 0 K (Hartree): -383.23004
Internal energy at 298.15 K (Hartree): -383.222212
Enthalpy at 298.15 K (Hartree): -383.221268
Free energy at 298.15 K (Hartree): -383.261753
Heat capacity at 298.15 K (cal/mol K): 32.211
Atomization energy at 0 K (kcal/mol): -1965.131029742
Atomization energy at 298.15 K (kcal/mol): -1978.8828894771
Atomization enthalpy at 298.15 K (kcal/mol): -1990.737789505
Atomization free energy at 298.15 K (kcal/mol): -1822.045172544