Molecule SMILES: OC1C2COC12C#N
Rotational constants A, B, C (GHz): 3.68937, 1.79904, 1.5088
Dipole moment mu (Debye): 3.8397
Isotropic polarizability alpha (Bohr^3): 59.55
HOMO energy (Hartree): -0.2659
LUMO energy (Hartree): -0.0188
HOMO-LUMO gap (Hartree): 0.2471
Electronic spatial extent r2 (Bohr^2): 828.5886
Zero-point vibrational energy (Hartree): 0.09541
Internal energy at 0 K (Hartree): -398.553334
Internal energy at 298.15 K (Hartree): -398.546489
Enthalpy at 298.15 K (Hartree): -398.545545
Free energy at 298.15 K (Hartree): -398.584331
Heat capacity at 298.15 K (cal/mol K): 25.473
Atomization energy at 0 K (kcal/mol): -1320.9629208101
Atomization energy at 298.15 K (kcal/mol): -1328.2219449221
Atomization enthalpy at 298.15 K (kcal/mol): -1335.333504419
Atomization free energy at 298.15 K (kcal/mol): -1233.1493113501