Molecule SMILES: OC(CCC=O)C#N
Rotational constants A, B, C (GHz): 5.3279, 0.83752, 0.75638
Dipole moment mu (Debye): 1.9022
Isotropic polarizability alpha (Bohr^3): 63.39
HOMO energy (Hartree): -0.2641
LUMO energy (Hartree): -0.0349
HOMO-LUMO gap (Hartree): 0.2292
Electronic spatial extent r2 (Bohr^2): 1394.1427
Zero-point vibrational energy (Hartree): 0.116408
Internal energy at 0 K (Hartree): -399.813227
Internal energy at 298.15 K (Hartree): -399.804319
Enthalpy at 298.15 K (Hartree): -399.803375
Free energy at 298.15 K (Hartree): -399.847891
Heat capacity at 298.15 K (cal/mol K): 30.065
Atomization energy at 0 K (kcal/mol): -1483.705497433
Atomization energy at 298.15 K (kcal/mol): -1491.4470759661
Atomization enthalpy at 298.15 K (kcal/mol): -1499.744627473
Atomization free energy at 298.15 K (kcal/mol): -1384.8220017041