Molecule SMILES: C1C(O1)(C(=O)N)C(=O)N
Rotational constants A, B, C (GHz): 2.44744, 1.62446, 1.08428
Dipole moment mu (Debye): 3.1519
Isotropic polarizability alpha (Bohr^3): 62.46
HOMO energy (Hartree): -0.2527
LUMO energy (Hartree): -0.0092
HOMO-LUMO gap (Hartree): 0.2435
Electronic spatial extent r2 (Bohr^2): 1067.5644
Zero-point vibrational energy (Hartree): 0.112127
Internal energy at 0 K (Hartree): -491.128681
Internal energy at 298.15 K (Hartree): -491.120054
Enthalpy at 298.15 K (Hartree): -491.119109
Free energy at 298.15 K (Hartree): -491.162221
Heat capacity at 298.15 K (cal/mol K): 32.087
Atomization energy at 0 K (kcal/mol): -1492.527646464
Atomization energy at 298.15 K (kcal/mol): -1500.444927517
Atomization enthalpy at 298.15 K (kcal/mol): -1508.741224006
Atomization free energy at 298.15 K (kcal/mol): -1389.933062509