Molecule SMILES: OCC12CC3NC3C1N2
Rotational constants A, B, C (GHz): 3.8771, 1.22332, 1.11106
Dipole moment mu (Debye): 3.5142
Isotropic polarizability alpha (Bohr^3): 73.72
HOMO energy (Hartree): -0.2345
LUMO energy (Hartree): 0.066
HOMO-LUMO gap (Hartree): 0.3004
Electronic spatial extent r2 (Bohr^2): 1130.8625
Zero-point vibrational energy (Hartree): 0.16218
Internal energy at 0 K (Hartree): -419.15947
Internal energy at 298.15 K (Hartree): -419.151809
Enthalpy at 298.15 K (Hartree): -419.150865
Free energy at 298.15 K (Hartree): -419.191793
Heat capacity at 298.15 K (cal/mol K): 30.518
Atomization energy at 0 K (kcal/mol): -1784.514486763
Atomization energy at 298.15 K (kcal/mol): -1796.5934075041
Atomization enthalpy at 298.15 K (kcal/mol): -1807.262315522
Atomization free energy at 298.15 K (kcal/mol): -1654.926348155