Molecule SMILES: OC1(CC#N)C2COC12
Rotational constants A, B, C (GHz): 4.06472, 1.05054, 1.04252
Dipole moment mu (Debye): 4.8358
Isotropic polarizability alpha (Bohr^3): 68.37
HOMO energy (Hartree): -0.2541
LUMO energy (Hartree): 0.0298
HOMO-LUMO gap (Hartree): 0.2839
Electronic spatial extent r2 (Bohr^2): 1174.3781
Zero-point vibrational energy (Hartree): 0.123502
Internal energy at 0 K (Hartree): -437.84393
Internal energy at 298.15 K (Hartree): -437.83578
Enthalpy at 298.15 K (Hartree): -437.834836
Free energy at 298.15 K (Hartree): -437.876978
Heat capacity at 298.15 K (cal/mol K): 30.412
Atomization energy at 0 K (kcal/mol): -1599.123855312
Atomization energy at 298.15 K (kcal/mol): -1608.23026592
Atomization enthalpy at 298.15 K (kcal/mol): -1617.120185923
Atomization free energy at 298.15 K (kcal/mol): -1490.0991866341