Molecule SMILES: CCOC1CC1C#N
Rotational constants A, B, C (GHz): 2.93844, 1.52921, 1.11892
Dipole moment mu (Debye): 4.1159
Isotropic polarizability alpha (Bohr^3): 69.98
HOMO energy (Hartree): -0.2609
LUMO energy (Hartree): 0.0293
HOMO-LUMO gap (Hartree): 0.2901
Electronic spatial extent r2 (Bohr^2): 1087.0421
Zero-point vibrational energy (Hartree): 0.141103
Internal energy at 0 K (Hartree): -363.858013
Internal energy at 298.15 K (Hartree): -363.849493
Enthalpy at 298.15 K (Hartree): -363.848549
Free energy at 298.15 K (Hartree): -363.891659
Heat capacity at 298.15 K (cal/mol K): 30.233
Atomization energy at 0 K (kcal/mol): -1648.1423483561
Atomization energy at 298.15 K (kcal/mol): -1657.905133378
Atomization enthalpy at 298.15 K (kcal/mol): -1667.388676895
Atomization free energy at 298.15 K (kcal/mol): -1535.505110365