Molecule SMILES: CCOCc1[nH]ncn1
Rotational constants A, B, C (GHz): 5.55812, 0.78266, 0.69502
Dipole moment mu (Debye): 3.8068
Isotropic polarizability alpha (Bohr^3): 74.21
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): 0.0176
HOMO-LUMO gap (Hartree): 0.2714
Electronic spatial extent r2 (Bohr^2): 1602.6724
Zero-point vibrational energy (Hartree): 0.148898
Internal energy at 0 K (Hartree): -435.287576
Internal energy at 298.15 K (Hartree): -435.278645
Enthalpy at 298.15 K (Hartree): -435.277701
Free energy at 298.15 K (Hartree): -435.323133
Heat capacity at 298.15 K (cal/mol K): 30.832
Atomization energy at 0 K (kcal/mol): -1716.297983373
Atomization energy at 298.15 K (kcal/mol): -1726.690787431
Atomization enthalpy at 298.15 K (kcal/mol): -1736.766699444
Atomization free energy at 298.15 K (kcal/mol): -1595.1165828381