Molecule SMILES: O=COCC(C=O)C#N
Rotational constants A, B, C (GHz): 2.71161, 0.9746, 0.75247
Dipole moment mu (Debye): 3.5946
Isotropic polarizability alpha (Bohr^3): 64.01
HOMO energy (Hartree): -0.2949
LUMO energy (Hartree): -0.071
HOMO-LUMO gap (Hartree): 0.2239
Electronic spatial extent r2 (Bohr^2): 1400.7676
Zero-point vibrational energy (Hartree): 0.097786
Internal energy at 0 K (Hartree): -473.852795
Internal energy at 298.15 K (Hartree): -473.843424
Enthalpy at 298.15 K (Hartree): -473.84248
Free energy at 298.15 K (Hartree): -473.889056
Heat capacity at 298.15 K (cal/mol K): 30.52
Atomization energy at 0 K (kcal/mol): -1468.3534897481
Atomization energy at 298.15 K (kcal/mol): -1474.9159788701
Atomization enthalpy at 298.15 K (kcal/mol): -1482.619906863
Atomization free energy at 298.15 K (kcal/mol): -1374.4599455871