Molecule SMILES: COCC12CCC1N2
Rotational constants A, B, C (GHz): 4.61789, 1.25564, 1.13839
Dipole moment mu (Debye): 0.8502
Isotropic polarizability alpha (Bohr^3): 72.56
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): 0.089
HOMO-LUMO gap (Hartree): 0.3362
Electronic spatial extent r2 (Bohr^2): 1121.3218
Zero-point vibrational energy (Hartree): 0.165584
Internal energy at 0 K (Hartree): -365.008523
Internal energy at 298.15 K (Hartree): -365.000347
Enthalpy at 298.15 K (Hartree): -364.999403
Free energy at 298.15 K (Hartree): -365.041526
Heat capacity at 298.15 K (cal/mol K): 29.915
Atomization energy at 0 K (kcal/mol): -1742.2461080321
Atomization energy at 298.15 K (kcal/mol): -1754.001861638
Atomization enthalpy at 298.15 K (kcal/mol): -1764.671397165
Atomization free energy at 298.15 K (kcal/mol): -1615.834419982