Molecule SMILES: CCC1=CC(=O)ON=N1
Rotational constants A, B, C (GHz): 3.54576, 1.14901, 0.92416
Dipole moment mu (Debye): 4.8615
Isotropic polarizability alpha (Bohr^3): 71.74
HOMO energy (Hartree): -0.275
LUMO energy (Hartree): -0.1031
HOMO-LUMO gap (Hartree): 0.1719
Electronic spatial extent r2 (Bohr^2): 1234.4816
Zero-point vibrational energy (Hartree): 0.11097
Internal energy at 0 K (Hartree): -453.933399
Internal energy at 298.15 K (Hartree): -453.925183
Enthalpy at 298.15 K (Hartree): -453.924239
Free energy at 298.15 K (Hartree): -453.966823
Heat capacity at 298.15 K (cal/mol K): 29.582
Atomization energy at 0 K (kcal/mol): -1506.6622866891
Atomization energy at 298.15 K (kcal/mol): -1514.8381014501
Atomization enthalpy at 298.15 K (kcal/mol): -1523.1350254481
Atomization free energy at 298.15 K (kcal/mol): -1404.250935362