Molecule SMILES: OCC1CC(=O)C1C#N
Rotational constants A, B, C (GHz): 2.04874, 1.41736, 0.95067
Dipole moment mu (Debye): 4.1576
Isotropic polarizability alpha (Bohr^3): 70.28
HOMO energy (Hartree): -0.2678
LUMO energy (Hartree): -0.0451
HOMO-LUMO gap (Hartree): 0.2227
Electronic spatial extent r2 (Bohr^2): 1210.3116
Zero-point vibrational energy (Hartree): 0.122763
Internal energy at 0 K (Hartree): -437.896422
Internal energy at 298.15 K (Hartree): -437.887493
Enthalpy at 298.15 K (Hartree): -437.886549
Free energy at 298.15 K (Hartree): -437.930843
Heat capacity at 298.15 K (cal/mol K): 31.759
Atomization energy at 0 K (kcal/mol): -1632.06305774
Atomization energy at 298.15 K (kcal/mol): -1640.6806388371
Atomization enthalpy at 298.15 K (kcal/mol): -1649.57055884
Atomization free energy at 298.15 K (kcal/mol): -1523.8999589191