Molecule SMILES: CC(CC#N)C1COC1
Rotational constants A, B, C (GHz): 3.75955, 0.82766, 0.72778
Dipole moment mu (Debye): 3.0337
Isotropic polarizability alpha (Bohr^3): 79.09
HOMO energy (Hartree): -0.2568
LUMO energy (Hartree): 0.0283
HOMO-LUMO gap (Hartree): 0.2852
Electronic spatial extent r2 (Bohr^2): 1538.3733
Zero-point vibrational energy (Hartree): 0.170356
Internal energy at 0 K (Hartree): -403.145553
Internal energy at 298.15 K (Hartree): -403.13599
Enthalpy at 298.15 K (Hartree): -403.135046
Free energy at 298.15 K (Hartree): -403.180966
Heat capacity at 298.15 K (cal/mol K): 33.948
Atomization energy at 0 K (kcal/mol): -1924.385615354
Atomization energy at 298.15 K (kcal/mol): -1936.1601942301
Atomization enthalpy at 298.15 K (kcal/mol): -1947.422098253
Atomization free energy at 298.15 K (kcal/mol): -1790.359105589