Molecule SMILES: CCCC(=O)C#N
Rotational constants A, B, C (GHz): 6.53172, 1.29933, 1.10575
Dipole moment mu (Debye): 3.6593
Isotropic polarizability alpha (Bohr^3): 59.35
HOMO energy (Hartree): -0.2959
LUMO energy (Hartree): -0.0845
HOMO-LUMO gap (Hartree): 0.2113
Electronic spatial extent r2 (Bohr^2): 1020.6226
Zero-point vibrational energy (Hartree): 0.111499
Internal energy at 0 K (Hartree): -324.605875
Internal energy at 298.15 K (Hartree): -324.597918
Enthalpy at 298.15 K (Hartree): -324.596974
Free energy at 298.15 K (Hartree): -324.638709
Heat capacity at 298.15 K (cal/mol K): 26.677
Atomization energy at 0 K (kcal/mol): -1394.1141549761
Atomization energy at 298.15 K (kcal/mol): -1401.563941824
Atomization enthalpy at 298.15 K (kcal/mol): -1409.269124835
Atomization free energy at 298.15 K (kcal/mol): -1303.465459854