Molecule SMILES: OC1(C#N)C2CCOC12
Rotational constants A, B, C (GHz): 3.87059, 1.19393, 1.17823
Dipole moment mu (Debye): 5.0438
Isotropic polarizability alpha (Bohr^3): 69.63
HOMO energy (Hartree): -0.261
LUMO energy (Hartree): 0.0121
HOMO-LUMO gap (Hartree): 0.2731
Electronic spatial extent r2 (Bohr^2): 1079.4339
Zero-point vibrational energy (Hartree): 0.124823
Internal energy at 0 K (Hartree): -437.876222
Internal energy at 298.15 K (Hartree): -437.868363
Enthalpy at 298.15 K (Hartree): -437.867419
Free energy at 298.15 K (Hartree): -437.908655
Heat capacity at 298.15 K (cal/mol K): 29.621
Atomization energy at 0 K (kcal/mol): -1619.38737594
Atomization energy at 298.15 K (kcal/mol): -1628.6763916671
Atomization enthalpy at 298.15 K (kcal/mol): -1637.56631167
Atomization free energy at 298.15 K (kcal/mol): -1509.976789227