Molecule SMILES: CC12CC(=N)OCC1N2
Rotational constants A, B, C (GHz): 2.80969, 1.50681, 1.15928
Dipole moment mu (Debye): 2.7415
Isotropic polarizability alpha (Bohr^3): 76.77
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): 0.0215
HOMO-LUMO gap (Hartree): 0.274
Electronic spatial extent r2 (Bohr^2): 1101.7631
Zero-point vibrational energy (Hartree): 0.160861
Internal energy at 0 K (Hartree): -419.207042
Internal energy at 298.15 K (Hartree): -419.198867
Enthalpy at 298.15 K (Hartree): -419.197923
Free energy at 298.15 K (Hartree): -419.23967
Heat capacity at 298.15 K (cal/mol K): 31.65
Atomization energy at 0 K (kcal/mol): -1814.366344911
Atomization energy at 298.15 K (kcal/mol): -1826.1227260261
Atomization enthalpy at 298.15 K (kcal/mol): -1836.7916340441
Atomization free energy at 298.15 K (kcal/mol): -1684.969596548