Molecule SMILES: CC1=NCC2N1CC2=O
Rotational constants A, B, C (GHz): 3.14762, 1.46534, 1.13789
Dipole moment mu (Debye): 2.0373
Isotropic polarizability alpha (Bohr^3): 73.81
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): -0.0353
HOMO-LUMO gap (Hartree): 0.2031
Electronic spatial extent r2 (Bohr^2): 1075.0881
Zero-point vibrational energy (Hartree): 0.136487
Internal energy at 0 K (Hartree): -418.020989
Internal energy at 298.15 K (Hartree): -418.013131
Enthalpy at 298.15 K (Hartree): -418.012187
Free energy at 298.15 K (Hartree): -418.053705
Heat capacity at 298.15 K (cal/mol K): 29.37
Atomization energy at 0 K (kcal/mol): -1697.959032848
Atomization energy at 298.15 K (kcal/mol): -1708.137228828
Atomization enthalpy at 298.15 K (kcal/mol): -1717.620144836
Atomization free energy at 298.15 K (kcal/mol): -1581.988467049