Molecule SMILES: CC(C#N)C1OC1(C)C
Rotational constants A, B, C (GHz): 2.44535, 1.10396, 0.9326
Dipole moment mu (Debye): 2.4778
Isotropic polarizability alpha (Bohr^3): 79.74
HOMO energy (Hartree): -0.2769
LUMO energy (Hartree): 0.0292
HOMO-LUMO gap (Hartree): 0.3061
Electronic spatial extent r2 (Bohr^2): 1362.738
Zero-point vibrational energy (Hartree): 0.167932
Internal energy at 0 K (Hartree): -403.160947
Internal energy at 298.15 K (Hartree): -403.150635
Enthalpy at 298.15 K (Hartree): -403.149691
Free energy at 298.15 K (Hartree): -403.196503
Heat capacity at 298.15 K (cal/mol K): 37.095
Atomization energy at 0 K (kcal/mol): -1934.0454889
Atomization energy at 298.15 K (kcal/mol): -1945.3500635351
Atomization enthalpy at 298.15 K (kcal/mol): -1956.611967558
Atomization free energy at 298.15 K (kcal/mol): -1800.108712922