Molecule SMILES: COCCc1nnon1
Rotational constants A, B, C (GHz): 6.0193, 0.69397, 0.66253
Dipole moment mu (Debye): 2.666
Isotropic polarizability alpha (Bohr^3): 67.59
HOMO energy (Hartree): -0.2704
LUMO energy (Hartree): -0.0718
HOMO-LUMO gap (Hartree): 0.1986
Electronic spatial extent r2 (Bohr^2): 1650.2379
Zero-point vibrational energy (Hartree): 0.12276
Internal energy at 0 K (Hartree): -471.138398
Internal energy at 298.15 K (Hartree): -471.129655
Enthalpy at 298.15 K (Hartree): -471.128711
Free energy at 298.15 K (Hartree): -471.173637
Heat capacity at 298.15 K (cal/mol K): 29.556
Atomization energy at 0 K (kcal/mol): -1486.354212922
Atomization energy at 298.15 K (kcal/mol): -1495.087255675
Atomization enthalpy at 298.15 K (kcal/mol): -1503.977175678
Atomization free energy at 298.15 K (kcal/mol): -1378.0882026251