Molecule SMILES: O=C1CN=C2NCCC12
Rotational constants A, B, C (GHz): 3.06128, 1.58308, 1.09835
Dipole moment mu (Debye): 3.4237
Isotropic polarizability alpha (Bohr^3): 74.12
HOMO energy (Hartree): -0.2262
LUMO energy (Hartree): -0.0208
HOMO-LUMO gap (Hartree): 0.2054
Electronic spatial extent r2 (Bohr^2): 1066.0285
Zero-point vibrational energy (Hartree): 0.138877
Internal energy at 0 K (Hartree): -418.046918
Internal energy at 298.15 K (Hartree): -418.039575
Enthalpy at 298.15 K (Hartree): -418.03863
Free energy at 298.15 K (Hartree): -418.078877
Heat capacity at 298.15 K (cal/mol K): 28.338
Atomization energy at 0 K (kcal/mol): -1714.229713709
Atomization energy at 298.15 K (kcal/mol): -1724.731076824
Atomization enthalpy at 298.15 K (kcal/mol): -1734.213365323
Atomization free energy at 298.15 K (kcal/mol): -1597.784123597