Molecule SMILES: CC1OC(C)C1CC#N
Rotational constants A, B, C (GHz): 2.54468, 1.19337, 0.9099
Dipole moment mu (Debye): 3.0808
Isotropic polarizability alpha (Bohr^3): 79.15
HOMO energy (Hartree): -0.2556
LUMO energy (Hartree): 0.0324
HOMO-LUMO gap (Hartree): 0.288
Electronic spatial extent r2 (Bohr^2): 1314.1163
Zero-point vibrational energy (Hartree): 0.169784
Internal energy at 0 K (Hartree): -403.157218
Internal energy at 298.15 K (Hartree): -403.147591
Enthalpy at 298.15 K (Hartree): -403.146646
Free energy at 298.15 K (Hartree): -403.192203
Heat capacity at 298.15 K (cal/mol K): 34.907
Atomization energy at 0 K (kcal/mol): -1931.7055078391
Atomization energy at 298.15 K (kcal/mol): -1943.439926139
Atomization enthalpy at 298.15 K (kcal/mol): -1954.701202653
Atomization free energy at 298.15 K (kcal/mol): -1797.410424222