Molecule SMILES: CC(C#N)C1CC(C)O1
Rotational constants A, B, C (GHz): 2.35902, 1.33471, 1.07352
Dipole moment mu (Debye): 3.6624
Isotropic polarizability alpha (Bohr^3): 78.84
HOMO energy (Hartree): -0.2586
LUMO energy (Hartree): 0.0345
HOMO-LUMO gap (Hartree): 0.2931
Electronic spatial extent r2 (Bohr^2): 1228.052
Zero-point vibrational energy (Hartree): 0.169939
Internal energy at 0 K (Hartree): -403.160333
Internal energy at 298.15 K (Hartree): -403.150794
Enthalpy at 298.15 K (Hartree): -403.14985
Free energy at 298.15 K (Hartree): -403.194956
Heat capacity at 298.15 K (cal/mol K): 34.769
Atomization energy at 0 K (kcal/mol): -1933.660198374
Atomization energy at 298.15 K (kcal/mol): -1945.4498374661
Atomization enthalpy at 298.15 K (kcal/mol): -1956.711741489
Atomization free energy at 298.15 K (kcal/mol): -1799.137956499