Molecule SMILES: COC(=O)C(=O)C#N
Rotational constants A, B, C (GHz): 3.2202, 1.70875, 1.12431
Dipole moment mu (Debye): 3.5208
Isotropic polarizability alpha (Bohr^3): 53.87
HOMO energy (Hartree): -0.3035
LUMO energy (Hartree): -0.1285
HOMO-LUMO gap (Hartree): 0.175
Electronic spatial extent r2 (Bohr^2): 960.827
Zero-point vibrational energy (Hartree): 0.069708
Internal energy at 0 K (Hartree): -434.56575
Internal energy at 298.15 K (Hartree): -434.557539
Enthalpy at 298.15 K (Hartree): -434.556595
Free energy at 298.15 K (Hartree): -434.599661
Heat capacity at 298.15 K (cal/mol K): 26.356
Atomization energy at 0 K (kcal/mol): -1192.420839705
Atomization energy at 298.15 K (kcal/mol): -1197.044953526
Atomization enthalpy at 298.15 K (kcal/mol): -1202.9705210131
Atomization free energy at 298.15 K (kcal/mol): -1119.550729571