Molecule SMILES: O=C1CNCCC2NC12
Rotational constants A, B, C (GHz): 2.09217, 1.9351, 1.15537
Dipole moment mu (Debye): 4.4142
Isotropic polarizability alpha (Bohr^3): 75.38
HOMO energy (Hartree): -0.2204
LUMO energy (Hartree): -0.02
HOMO-LUMO gap (Hartree): 0.2004
Electronic spatial extent r2 (Bohr^2): 1079.7387
Zero-point vibrational energy (Hartree): 0.161785
Internal energy at 0 K (Hartree): -419.184733
Internal energy at 298.15 K (Hartree): -419.176825
Enthalpy at 298.15 K (Hartree): -419.175881
Free energy at 298.15 K (Hartree): -419.217298
Heat capacity at 298.15 K (cal/mol K): 30.801
Atomization energy at 0 K (kcal/mol): -1800.36724663
Atomization energy at 298.15 K (kcal/mol): -1812.291172648
Atomization enthalpy at 298.15 K (kcal/mol): -1822.960080666
Atomization free energy at 298.15 K (kcal/mol): -1670.9309652001