Molecule SMILES: CC(C)C1C(O)C1C#N
Rotational constants A, B, C (GHz): 2.1049, 1.36068, 1.03712
Dipole moment mu (Debye): 3.7454
Isotropic polarizability alpha (Bohr^3): 79.93
HOMO energy (Hartree): -0.2719
LUMO energy (Hartree): 0.026
HOMO-LUMO gap (Hartree): 0.2979
Electronic spatial extent r2 (Bohr^2): 1250.485
Zero-point vibrational energy (Hartree): 0.169077
Internal energy at 0 K (Hartree): -403.155295
Internal energy at 298.15 K (Hartree): -403.145203
Enthalpy at 298.15 K (Hartree): -403.144259
Free energy at 298.15 K (Hartree): -403.190414
Heat capacity at 298.15 K (cal/mol K): 36.721
Atomization energy at 0 K (kcal/mol): -1930.4988080321
Atomization energy at 298.15 K (kcal/mol): -1941.941434647
Atomization enthalpy at 298.15 K (kcal/mol): -1953.20333867
Atomization free energy at 298.15 K (kcal/mol): -1796.287810621