Molecule SMILES: C1CN(C(=O)N1)C=O
Rotational constants A, B, C (GHz): 3.73513, 1.93194, 1.30475
Dipole moment mu (Debye): 6.71
Isotropic polarizability alpha (Bohr^3): 60.06
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): -0.0112
HOMO-LUMO gap (Hartree): 0.239
Electronic spatial extent r2 (Bohr^2): 877.4547
Zero-point vibrational energy (Hartree): 0.109155
Internal energy at 0 K (Hartree): -415.924733
Internal energy at 298.15 K (Hartree): -415.917589
Enthalpy at 298.15 K (Hartree): -415.916645
Free energy at 298.15 K (Hartree): -415.956506
Heat capacity at 298.15 K (cal/mol K): 25.26
Atomization energy at 0 K (kcal/mol): -1405.072344643
Atomization energy at 298.15 K (kcal/mol): -1413.031668799
Atomization enthalpy at 298.15 K (kcal/mol): -1420.736224301
Atomization free energy at 298.15 K (kcal/mol): -1310.752094362