Molecule SMILES: C1CC1N=COC(=O)N
Rotational constants A, B, C (GHz): 6.5669, 0.61534, 0.5889
Dipole moment mu (Debye): 1.6918
Isotropic polarizability alpha (Bohr^3): 77.63
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): 0.0065
HOMO-LUMO gap (Hartree): 0.2503
Electronic spatial extent r2 (Bohr^2): 1860.405
Zero-point vibrational energy (Hartree): 0.134601
Internal energy at 0 K (Hartree): -455.175015
Internal energy at 298.15 K (Hartree): -455.165613
Enthalpy at 298.15 K (Hartree): -455.164669
Free energy at 298.15 K (Hartree): -455.210309
Heat capacity at 298.15 K (cal/mol K): 33.272
Atomization energy at 0 K (kcal/mol): -1657.935881319
Atomization energy at 298.15 K (kcal/mol): -1667.144575894
Atomization enthalpy at 298.15 K (kcal/mol): -1676.627491902
Atomization free energy at 298.15 K (kcal/mol): -1543.32701005