Molecule SMILES: C1CC1C2=NCC(=O)N2
Rotational constants A, B, C (GHz): 5.11428, 0.97121, 0.87664
Dipole moment mu (Debye): 3.4195
Isotropic polarizability alpha (Bohr^3): 75.46
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): -0.0116
HOMO-LUMO gap (Hartree): 0.2303
Electronic spatial extent r2 (Bohr^2): 1310.7547
Zero-point vibrational energy (Hartree): 0.137471
Internal energy at 0 K (Hartree): -418.052588
Internal energy at 298.15 K (Hartree): -418.04465
Enthalpy at 298.15 K (Hartree): -418.043706
Free energy at 298.15 K (Hartree): -418.086123
Heat capacity at 298.15 K (cal/mol K): 29.68
Atomization energy at 0 K (kcal/mol): -1717.787689739
Atomization energy at 298.15 K (kcal/mol): -1727.915684999
Atomization enthalpy at 298.15 K (kcal/mol): -1737.398601007
Atomization free energy at 298.15 K (kcal/mol): -1602.331053811