Molecule SMILES: CC1=NCC(=O)C2CN12
Rotational constants A, B, C (GHz): 3.225, 1.45646, 1.09934
Dipole moment mu (Debye): 2.6364
Isotropic polarizability alpha (Bohr^3): 74.75
HOMO energy (Hartree): -0.2273
LUMO energy (Hartree): -0.0316
HOMO-LUMO gap (Hartree): 0.1957
Electronic spatial extent r2 (Bohr^2): 1092.8804
Zero-point vibrational energy (Hartree): 0.136031
Internal energy at 0 K (Hartree): -418.011493
Internal energy at 298.15 K (Hartree): -418.003445
Enthalpy at 298.15 K (Hartree): -418.002501
Free energy at 298.15 K (Hartree): -418.044544
Heat capacity at 298.15 K (cal/mol K): 30.148
Atomization energy at 0 K (kcal/mol): -1692.000207384
Atomization energy at 298.15 K (kcal/mol): -1702.059176654
Atomization enthalpy at 298.15 K (kcal/mol): -1711.542092662
Atomization free energy at 298.15 K (kcal/mol): -1576.2398571