Molecule SMILES: OCC(O)C1=NON=N1
Rotational constants A, B, C (GHz): 2.74219, 1.31909, 1.0189
Dipole moment mu (Debye): 2.3492
Isotropic polarizability alpha (Bohr^3): 58.67
HOMO energy (Hartree): -0.2805
LUMO energy (Hartree): -0.0764
HOMO-LUMO gap (Hartree): 0.2041
Electronic spatial extent r2 (Bohr^2): 1124.5775
Zero-point vibrational energy (Hartree): 0.099211
Internal energy at 0 K (Hartree): -507.067246
Internal energy at 298.15 K (Hartree): -507.058773
Enthalpy at 298.15 K (Hartree): -507.057829
Free energy at 298.15 K (Hartree): -507.101334
Heat capacity at 298.15 K (cal/mol K): 29.488
Atomization energy at 0 K (kcal/mol): -1305.3724597051
Atomization energy at 298.15 K (kcal/mol): -1312.497196891
Atomization enthalpy at 298.15 K (kcal/mol): -1320.201124884
Atomization free energy at 298.15 K (kcal/mol): -1209.499124649