Molecule SMILES: CC(=O)OC(C=O)C#N
Rotational constants A, B, C (GHz): 2.67682, 1.02597, 0.86719
Dipole moment mu (Debye): 4.9611
Isotropic polarizability alpha (Bohr^3): 64.7
HOMO energy (Hartree): -0.2908
LUMO energy (Hartree): -0.0608
HOMO-LUMO gap (Hartree): 0.23
Electronic spatial extent r2 (Bohr^2): 1328.7897
Zero-point vibrational energy (Hartree): 0.096674
Internal energy at 0 K (Hartree): -473.865175
Internal energy at 298.15 K (Hartree): -473.855531
Enthalpy at 298.15 K (Hartree): -473.854587
Free energy at 298.15 K (Hartree): -473.90186
Heat capacity at 298.15 K (cal/mol K): 31.45
Atomization energy at 0 K (kcal/mol): -1476.1220511681
Atomization energy at 298.15 K (kcal/mol): -1482.513230333
Atomization enthalpy at 298.15 K (kcal/mol): -1490.217158326
Atomization free energy at 298.15 K (kcal/mol): -1382.494570823