Molecule SMILES: CN1CC1(C=O)C(N)=O
Rotational constants A, B, C (GHz): 2.4338, 1.32884, 1.14168
Dipole moment mu (Debye): 2.7034
Isotropic polarizability alpha (Bohr^3): 70.95
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): -0.0511
HOMO-LUMO gap (Hartree): 0.1874
Electronic spatial extent r2 (Bohr^2): 1141.8875
Zero-point vibrational energy (Hartree): 0.133636
Internal energy at 0 K (Hartree): -455.147396
Internal energy at 298.15 K (Hartree): -455.137881
Enthalpy at 298.15 K (Hartree): -455.136937
Free energy at 298.15 K (Hartree): -455.182358
Heat capacity at 298.15 K (cal/mol K): 34.168
Atomization energy at 0 K (kcal/mol): -1640.6047102481
Atomization energy at 298.15 K (kcal/mol): -1649.742496306
Atomization enthalpy at 298.15 K (kcal/mol): -1659.225412314
Atomization free energy at 298.15 K (kcal/mol): -1525.787505991