Molecule SMILES: COC(C#N)C1CC1
Rotational constants A, B, C (GHz): 2.88376, 1.59164, 1.09768
Dipole moment mu (Debye): 3.3282
Isotropic polarizability alpha (Bohr^3): 69.37
HOMO energy (Hartree): -0.2839
LUMO energy (Hartree): 0.0191
HOMO-LUMO gap (Hartree): 0.303
Electronic spatial extent r2 (Bohr^2): 1084.9225
Zero-point vibrational energy (Hartree): 0.14102
Internal energy at 0 K (Hartree): -363.847239
Internal energy at 298.15 K (Hartree): -363.838601
Enthalpy at 298.15 K (Hartree): -363.837657
Free energy at 298.15 K (Hartree): -363.880869
Heat capacity at 298.15 K (cal/mol K): 30.385
Atomization energy at 0 K (kcal/mol): -1641.38156639
Atomization energy at 298.15 K (kcal/mol): -1651.07030535
Atomization enthalpy at 298.15 K (kcal/mol): -1660.553848867
Atomization free energy at 298.15 K (kcal/mol): -1528.734288255