Molecule SMILES: C#CC(=O)COC(=O)N
Rotational constants A, B, C (GHz): 4.51197, 0.86244, 0.84656
Dipole moment mu (Debye): 2.1704
Isotropic polarizability alpha (Bohr^3): 65.8
HOMO energy (Hartree): -0.2688
LUMO energy (Hartree): -0.0632
HOMO-LUMO gap (Hartree): 0.2056
Electronic spatial extent r2 (Bohr^2): 1353.0401
Zero-point vibrational energy (Hartree): 0.098157
Internal energy at 0 K (Hartree): -473.838222
Internal energy at 298.15 K (Hartree): -473.828897
Enthalpy at 298.15 K (Hartree): -473.827953
Free energy at 298.15 K (Hartree): -473.873552
Heat capacity at 298.15 K (cal/mol K): 32.463
Atomization energy at 0 K (kcal/mol): -1459.208801091
Atomization energy at 298.15 K (kcal/mol): -1465.800155627
Atomization enthalpy at 298.15 K (kcal/mol): -1473.50408362
Atomization free energy at 298.15 K (kcal/mol): -1364.731046051