Molecule SMILES: CC1OCCC1(C)C#N
Rotational constants A, B, C (GHz): 2.10749, 1.56056, 1.26556
Dipole moment mu (Debye): 3.8007
Isotropic polarizability alpha (Bohr^3): 78.52
HOMO energy (Hartree): -0.2593
LUMO energy (Hartree): 0.0339
HOMO-LUMO gap (Hartree): 0.2933
Electronic spatial extent r2 (Bohr^2): 1119.513
Zero-point vibrational energy (Hartree): 0.170826
Internal energy at 0 K (Hartree): -403.177008
Internal energy at 298.15 K (Hartree): -403.167773
Enthalpy at 298.15 K (Hartree): -403.166829
Free energy at 298.15 K (Hartree): -403.211659
Heat capacity at 298.15 K (cal/mol K): 34.457
Atomization energy at 0 K (kcal/mol): -1944.1239109491
Atomization energy at 298.15 K (kcal/mol): -1956.1043127771
Atomization enthalpy at 298.15 K (kcal/mol): -1967.3662168
Atomization free energy at 298.15 K (kcal/mol): -1809.619239326