Molecule SMILES: C(C(C=O)(C=O)C#N)O
Rotational constants A, B, C (GHz): 1.99896, 1.41911, 1.18344
Dipole moment mu (Debye): 3.9175
Isotropic polarizability alpha (Bohr^3): 63.95
HOMO energy (Hartree): -0.2899
LUMO energy (Hartree): -0.0997
HOMO-LUMO gap (Hartree): 0.1901
Electronic spatial extent r2 (Bohr^2): 1094.6867
Zero-point vibrational energy (Hartree): 0.097131
Internal energy at 0 K (Hartree): -473.829238
Internal energy at 298.15 K (Hartree): -473.819676
Enthalpy at 298.15 K (Hartree): -473.818732
Free energy at 298.15 K (Hartree): -473.86473
Heat capacity at 298.15 K (cal/mol K): 32.07
Atomization energy at 0 K (kcal/mol): -1453.5712602351
Atomization energy at 298.15 K (kcal/mol): -1460.0138951381
Atomization enthalpy at 298.15 K (kcal/mol): -1467.7178231311
Atomization free energy at 298.15 K (kcal/mol): -1359.195161653