Molecule SMILES: C1C(CO1)COCC#N
Rotational constants A, B, C (GHz): 5.7019, 0.6269, 0.59346
Dipole moment mu (Debye): 3.7915
Isotropic polarizability alpha (Bohr^3): 73.66
HOMO energy (Hartree): -0.2553
LUMO energy (Hartree): 0.0046
HOMO-LUMO gap (Hartree): 0.2599
Electronic spatial extent r2 (Bohr^2): 1802.889
Zero-point vibrational energy (Hartree): 0.146635
Internal energy at 0 K (Hartree): -439.052938
Internal energy at 298.15 K (Hartree): -439.043596
Enthalpy at 298.15 K (Hartree): -439.042652
Free energy at 298.15 K (Hartree): -439.089147
Heat capacity at 298.15 K (cal/mol K): 31.57
Atomization energy at 0 K (kcal/mol): -1729.93563647
Atomization energy at 298.15 K (kcal/mol): -1740.071161838
Atomization enthalpy at 298.15 K (kcal/mol): -1750.147073851
Atomization free energy at 298.15 K (kcal/mol): -1609.523561969