Molecule SMILES: OCC1C(CO)C1C#N
Rotational constants A, B, C (GHz): 2.26096, 1.19026, 0.94273
Dipole moment mu (Debye): 2.7256
Isotropic polarizability alpha (Bohr^3): 72.33
HOMO energy (Hartree): -0.2804
LUMO energy (Hartree): 0.0148
HOMO-LUMO gap (Hartree): 0.2952
Electronic spatial extent r2 (Bohr^2): 1281.1478
Zero-point vibrational energy (Hartree): 0.14681
Internal energy at 0 K (Hartree): -439.072557
Internal energy at 298.15 K (Hartree): -439.062795
Enthalpy at 298.15 K (Hartree): -439.061851
Free energy at 298.15 K (Hartree): -439.108068
Heat capacity at 298.15 K (cal/mol K): 34.563
Atomization energy at 0 K (kcal/mol): -1742.2467355411
Atomization energy at 298.15 K (kcal/mol): -1752.1187071291
Atomization enthalpy at 298.15 K (kcal/mol): -1762.194619142
Atomization free energy at 298.15 K (kcal/mol): -1621.3966597581