Molecule SMILES: C1C(=O)N(C=N1)CC=O
Rotational constants A, B, C (GHz): 3.28216, 1.10023, 0.87612
Dipole moment mu (Debye): 1.0265
Isotropic polarizability alpha (Bohr^3): 67.97
HOMO energy (Hartree): -0.2559
LUMO energy (Hartree): -0.0497
HOMO-LUMO gap (Hartree): 0.2062
Electronic spatial extent r2 (Bohr^2): 1255.842
Zero-point vibrational energy (Hartree): 0.112033
Internal energy at 0 K (Hartree): -453.994037
Internal energy at 298.15 K (Hartree): -453.985814
Enthalpy at 298.15 K (Hartree): -453.98487
Free energy at 298.15 K (Hartree): -454.028283
Heat capacity at 298.15 K (cal/mol K): 28.601
Atomization energy at 0 K (kcal/mol): -1544.713177431
Atomization energy at 298.15 K (kcal/mol): -1552.884599629
Atomization enthalpy at 298.15 K (kcal/mol): -1561.181523627
Atomization free energy at 298.15 K (kcal/mol): -1442.817638502