Molecule SMILES: COC1CNCC(=N)O1
Rotational constants A, B, C (GHz): 2.24948, 1.60061, 1.12174
Dipole moment mu (Debye): 2.859
Isotropic polarizability alpha (Bohr^3): 73.14
HOMO energy (Hartree): -0.2301
LUMO energy (Hartree): 0.0252
HOMO-LUMO gap (Hartree): 0.2553
Electronic spatial extent r2 (Bohr^2): 1138.2929
Zero-point vibrational energy (Hartree): 0.160955
Internal energy at 0 K (Hartree): -456.341444
Internal energy at 298.15 K (Hartree): -456.332716
Enthalpy at 298.15 K (Hartree): -456.331772
Free energy at 298.15 K (Hartree): -456.375409
Heat capacity at 298.15 K (cal/mol K): 32.085
Atomization energy at 0 K (kcal/mol): -1762.0289567661
Atomization energy at 298.15 K (kcal/mol): -1773.4376978951
Atomization enthalpy at 298.15 K (kcal/mol): -1784.1066059131
Atomization free energy at 298.15 K (kcal/mol): -1633.2151642641