Molecule SMILES: CCC(O)(C=O)C#N
Rotational constants A, B, C (GHz): 2.27432, 1.82786, 1.46656
Dipole moment mu (Debye): 3.3235
Isotropic polarizability alpha (Bohr^3): 61.9
HOMO energy (Hartree): -0.2802
LUMO energy (Hartree): -0.0609
HOMO-LUMO gap (Hartree): 0.2193
Electronic spatial extent r2 (Bohr^2): 942.0222
Zero-point vibrational energy (Hartree): 0.115152
Internal energy at 0 K (Hartree): -399.813786
Internal energy at 298.15 K (Hartree): -399.804576
Enthalpy at 298.15 K (Hartree): -399.803632
Free energy at 298.15 K (Hartree): -399.847923
Heat capacity at 298.15 K (cal/mol K): 31.565
Atomization energy at 0 K (kcal/mol): -1484.0562749641
Atomization energy at 298.15 K (kcal/mol): -1491.608345779
Atomization enthalpy at 298.15 K (kcal/mol): -1499.905897286
Atomization free energy at 298.15 K (kcal/mol): -1384.842081992