Molecule SMILES: ON=C1CC(=O)C2NC12
Rotational constants A, B, C (GHz): 2.96689, 1.33611, 0.99752
Dipole moment mu (Debye): 2.806
Isotropic polarizability alpha (Bohr^3): 70.03
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): -0.0284
HOMO-LUMO gap (Hartree): 0.2099
Electronic spatial extent r2 (Bohr^2): 1129.8737
Zero-point vibrational energy (Hartree): 0.112591
Internal energy at 0 K (Hartree): -453.900829
Internal energy at 298.15 K (Hartree): -453.893189
Enthalpy at 298.15 K (Hartree): -453.892245
Free energy at 298.15 K (Hartree): -453.93318
Heat capacity at 298.15 K (cal/mol K): 29.203
Atomization energy at 0 K (kcal/mol): -1486.224318559
Atomization energy at 298.15 K (kcal/mol): -1494.761578504
Atomization enthalpy at 298.15 K (kcal/mol): -1503.058502502
Atomization free energy at 298.15 K (kcal/mol): -1383.139650075