Molecule SMILES: NC1=CC(=N)OC2CC12
Rotational constants A, B, C (GHz): 2.54372, 1.6831, 1.10379
Dipole moment mu (Debye): 6.0804
Isotropic polarizability alpha (Bohr^3): 79.79
HOMO energy (Hartree): -0.2067
LUMO energy (Hartree): -0.0075
HOMO-LUMO gap (Hartree): 0.1992
Electronic spatial extent r2 (Bohr^2): 1081.5461
Zero-point vibrational energy (Hartree): 0.138212
Internal energy at 0 K (Hartree): -418.01431
Internal energy at 298.15 K (Hartree): -418.006665
Enthalpy at 298.15 K (Hartree): -418.005721
Free energy at 298.15 K (Hartree): -418.046326
Heat capacity at 298.15 K (cal/mol K): 30.539
Atomization energy at 0 K (kcal/mol): -1693.767900237
Atomization energy at 298.15 K (kcal/mol): -1704.079755634
Atomization enthalpy at 298.15 K (kcal/mol): -1713.562671642
Atomization free energy at 298.15 K (kcal/mol): -1577.358078138