Molecule SMILES: O=C1C2C3C4CN1C2C34
Rotational constants A, B, C (GHz): 3.35253, 1.96852, 1.72555
Dipole moment mu (Debye): 4.0449
Isotropic polarizability alpha (Bohr^3): 70.23
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): -0.0002
HOMO-LUMO gap (Hartree): 0.2339
Electronic spatial extent r2 (Bohr^2): 820.4737
Zero-point vibrational energy (Hartree): 0.12771
Internal energy at 0 K (Hartree): -400.717522
Internal energy at 298.15 K (Hartree): -400.711718
Enthalpy at 298.15 K (Hartree): -400.710774
Free energy at 298.15 K (Hartree): -400.747503
Heat capacity at 298.15 K (cal/mol K): 24.574
Atomization energy at 0 K (kcal/mol): -1656.477550403
Atomization energy at 298.15 K (kcal/mol): -1667.0567246341
Atomization enthalpy at 298.15 K (kcal/mol): -1675.946644637
Atomization free energy at 298.15 K (kcal/mol): -1545.784335294