Molecule SMILES: CC#CC(=O)NC(=O)N
Rotational constants A, B, C (GHz): 4.10063, 0.7309, 0.6274
Dipole moment mu (Debye): 6.8381
Isotropic polarizability alpha (Bohr^3): 75.36
HOMO energy (Hartree): -0.2527
LUMO energy (Hartree): -0.0391
HOMO-LUMO gap (Hartree): 0.2136
Electronic spatial extent r2 (Bohr^2): 1718.2887
Zero-point vibrational energy (Hartree): 0.110663
Internal energy at 0 K (Hartree): -453.983384
Internal energy at 298.15 K (Hartree): -453.973262
Enthalpy at 298.15 K (Hartree): -453.972317
Free energy at 298.15 K (Hartree): -454.021682
Heat capacity at 298.15 K (cal/mol K): 33.836
Atomization energy at 0 K (kcal/mol): -1538.0283240541
Atomization energy at 298.15 K (kcal/mol): -1545.008106661
Atomization enthalpy at 298.15 K (kcal/mol): -1553.30440315
Atomization free energy at 298.15 K (kcal/mol): -1438.6754515931