Molecule SMILES: CCCC(O)C#N
Rotational constants A, B, C (GHz): 5.63191, 1.28563, 1.10569
Dipole moment mu (Debye): 3.4606
Isotropic polarizability alpha (Bohr^3): 61.63
HOMO energy (Hartree): -0.3012
LUMO energy (Hartree): 0.0125
HOMO-LUMO gap (Hartree): 0.3136
Electronic spatial extent r2 (Bohr^2): 1052.2991
Zero-point vibrational energy (Hartree): 0.135501
Internal energy at 0 K (Hartree): -325.792503
Internal energy at 298.15 K (Hartree): -325.784155
Enthalpy at 298.15 K (Hartree): -325.78321
Free energy at 298.15 K (Hartree): -325.825392
Heat capacity at 298.15 K (cal/mol K): 28.988
Atomization energy at 0 K (kcal/mol): -1510.8822847141
Atomization energy at 298.15 K (kcal/mol): -1519.863821031
Atomization enthalpy at 298.15 K (kcal/mol): -1528.754368543
Atomization free energy at 298.15 K (kcal/mol): -1406.8971408151