Molecule SMILES: CC1OC1C(=O)C(N)=N
Rotational constants A, B, C (GHz): 3.15701, 1.06696, 0.95154
Dipole moment mu (Debye): 3.0519
Isotropic polarizability alpha (Bohr^3): 72.63
HOMO energy (Hartree): -0.2524
LUMO energy (Hartree): -0.0644
HOMO-LUMO gap (Hartree): 0.188
Electronic spatial extent r2 (Bohr^2): 1283.7876
Zero-point vibrational energy (Hartree): 0.134434
Internal energy at 0 K (Hartree): -455.147958
Internal energy at 298.15 K (Hartree): -455.13865
Enthalpy at 298.15 K (Hartree): -455.137706
Free energy at 298.15 K (Hartree): -455.182501
Heat capacity at 298.15 K (cal/mol K): 33.877
Atomization energy at 0 K (kcal/mol): -1640.9573703061
Atomization energy at 298.15 K (kcal/mol): -1650.225050727
Atomization enthalpy at 298.15 K (kcal/mol): -1659.707966735
Atomization free energy at 298.15 K (kcal/mol): -1525.8772397781