Molecule SMILES: ON=C1CC(O)C2NC12
Rotational constants A, B, C (GHz): 3.16599, 1.2318, 0.97076
Dipole moment mu (Debye): 2.0242
Isotropic polarizability alpha (Bohr^3): 72.07
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): 0.0032
HOMO-LUMO gap (Hartree): 0.2411
Electronic spatial extent r2 (Bohr^2): 1185.2079
Zero-point vibrational energy (Hartree): 0.136822
Internal energy at 0 K (Hartree): -455.083948
Internal energy at 298.15 K (Hartree): -455.075925
Enthalpy at 298.15 K (Hartree): -455.074981
Free energy at 298.15 K (Hartree): -455.116713
Heat capacity at 298.15 K (cal/mol K): 31.143
Atomization energy at 0 K (kcal/mol): -1600.7905192161
Atomization energy at 298.15 K (kcal/mol): -1610.864548702
Atomization enthalpy at 298.15 K (kcal/mol): -1620.34746471
Atomization free energy at 298.15 K (kcal/mol): -1484.594677686