Molecule SMILES: C1C(CN1C(=O)N)C=O
Rotational constants A, B, C (GHz): 4.08446, 0.93029, 0.82829
Dipole moment mu (Debye): 2.2131
Isotropic polarizability alpha (Bohr^3): 70.7
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): -0.0349
HOMO-LUMO gap (Hartree): 0.2078
Electronic spatial extent r2 (Bohr^2): 1357.9319
Zero-point vibrational energy (Hartree): 0.13578
Internal energy at 0 K (Hartree): -455.173499
Internal energy at 298.15 K (Hartree): -455.164547
Enthalpy at 298.15 K (Hartree): -455.163602
Free energy at 298.15 K (Hartree): -455.2082
Heat capacity at 298.15 K (cal/mol K): 31.746
Atomization energy at 0 K (kcal/mol): -1656.984577675
Atomization energy at 298.15 K (kcal/mol): -1666.4756513
Atomization enthalpy at 298.15 K (kcal/mol): -1675.957939799
Atomization free energy at 298.15 K (kcal/mol): -1542.003593569