Molecule SMILES: O=C1NC=CCC2NC12
Rotational constants A, B, C (GHz): 2.51017, 1.75812, 1.19467
Dipole moment mu (Debye): 2.732
Isotropic polarizability alpha (Bohr^3): 75.85
HOMO energy (Hartree): -0.2153
LUMO energy (Hartree): -0.0077
HOMO-LUMO gap (Hartree): 0.2076
Electronic spatial extent r2 (Bohr^2): 1034.3167
Zero-point vibrational energy (Hartree): 0.139368
Internal energy at 0 K (Hartree): -418.019784
Internal energy at 298.15 K (Hartree): -418.012314
Enthalpy at 298.15 K (Hartree): -418.01137
Free energy at 298.15 K (Hartree): -418.051995
Heat capacity at 298.15 K (cal/mol K): 28.943
Atomization energy at 0 K (kcal/mol): -1697.2028845031
Atomization energy at 298.15 K (kcal/mol): -1707.6245539751
Atomization enthalpy at 298.15 K (kcal/mol): -1717.107469983
Atomization free energy at 298.15 K (kcal/mol): -1580.915426659