Molecule SMILES: OC1COC2=C1NN=C2
Rotational constants A, B, C (GHz): 3.10966, 1.6257, 1.15384
Dipole moment mu (Debye): 4.0141
Isotropic polarizability alpha (Bohr^3): 67.58
HOMO energy (Hartree): -0.2091
LUMO energy (Hartree): 0.0079
HOMO-LUMO gap (Hartree): 0.217
Electronic spatial extent r2 (Bohr^2): 1007.12
Zero-point vibrational energy (Hartree): 0.115356
Internal energy at 0 K (Hartree): -453.935834
Internal energy at 298.15 K (Hartree): -453.928586
Enthalpy at 298.15 K (Hartree): -453.927642
Free energy at 298.15 K (Hartree): -453.967772
Heat capacity at 298.15 K (cal/mol K): 27.436
Atomization energy at 0 K (kcal/mol): -1508.1902711041
Atomization energy at 298.15 K (kcal/mol): -1516.973514577
Atomization enthalpy at 298.15 K (kcal/mol): -1525.270438575
Atomization free energy at 298.15 K (kcal/mol): -1404.846441403