Molecule SMILES: C(CCO)CC#N
Rotational constants A, B, C (GHz): 14.86585, 0.81287, 0.78572
Dipole moment mu (Debye): 3.8682
Isotropic polarizability alpha (Bohr^3): 61.86
HOMO energy (Hartree): -0.2758
LUMO energy (Hartree): 0.0347
HOMO-LUMO gap (Hartree): 0.3105
Electronic spatial extent r2 (Bohr^2): 1355.9803
Zero-point vibrational energy (Hartree): 0.136033
Internal energy at 0 K (Hartree): -325.79183
Internal energy at 298.15 K (Hartree): -325.783423
Enthalpy at 298.15 K (Hartree): -325.782478
Free energy at 298.15 K (Hartree): -325.825195
Heat capacity at 298.15 K (cal/mol K): 28.313
Atomization energy at 0 K (kcal/mol): -1510.459971157
Atomization energy at 298.15 K (kcal/mol): -1519.404484443
Atomization enthalpy at 298.15 K (kcal/mol): -1528.295031955
Atomization free energy at 298.15 K (kcal/mol): -1406.773521542