Molecule SMILES: N=C1CC2(CC3NC23)O1
Rotational constants A, B, C (GHz): 4.87402, 1.11938, 1.06986
Dipole moment mu (Debye): 3.412
Isotropic polarizability alpha (Bohr^3): 74.24
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): 0.0299
HOMO-LUMO gap (Hartree): 0.2749
Electronic spatial extent r2 (Bohr^2): 1142.9278
Zero-point vibrational energy (Hartree): 0.13684
Internal energy at 0 K (Hartree): -417.958672
Internal energy at 298.15 K (Hartree): -417.951335
Enthalpy at 298.15 K (Hartree): -417.950391
Free energy at 298.15 K (Hartree): -417.990635
Heat capacity at 298.15 K (cal/mol K): 28.971
Atomization energy at 0 K (kcal/mol): -1658.854554495
Atomization energy at 298.15 K (kcal/mol): -1669.359682664
Atomization enthalpy at 298.15 K (kcal/mol): -1678.842598672
Atomization free energy at 298.15 K (kcal/mol): -1542.411474419