Molecule SMILES: O=CC1=CC(=O)ON=N1
Rotational constants A, B, C (GHz): 3.29087, 1.30503, 0.93446
Dipole moment mu (Debye): 2.2822
Isotropic polarizability alpha (Bohr^3): 61.95
HOMO energy (Hartree): -0.291
LUMO energy (Hartree): -0.144
HOMO-LUMO gap (Hartree): 0.147
Electronic spatial extent r2 (Bohr^2): 1107.7945
Zero-point vibrational energy (Hartree): 0.063687
Internal energy at 0 K (Hartree): -488.660385
Internal energy at 298.15 K (Hartree): -488.653065
Enthalpy at 298.15 K (Hartree): -488.652121
Free energy at 298.15 K (Hartree): -488.692766
Heat capacity at 298.15 K (cal/mol K): 25.726
Atomization energy at 0 K (kcal/mol): -1199.3529316281
Atomization energy at 298.15 K (kcal/mol): -1204.5361559681
Atomization enthalpy at 298.15 K (kcal/mol): -1210.4610959461
Atomization free energy at 298.15 K (kcal/mol): -1122.7729882861