Molecule SMILES: CC(C)C1OCC1C#N
Rotational constants A, B, C (GHz): 2.10465, 1.45286, 0.98698
Dipole moment mu (Debye): 2.8905
Isotropic polarizability alpha (Bohr^3): 79.22
HOMO energy (Hartree): -0.2667
LUMO energy (Hartree): 0.0171
HOMO-LUMO gap (Hartree): 0.2838
Electronic spatial extent r2 (Bohr^2): 1254.4633
Zero-point vibrational energy (Hartree): 0.169915
Internal energy at 0 K (Hartree): -403.152458
Internal energy at 298.15 K (Hartree): -403.142801
Enthalpy at 298.15 K (Hartree): -403.141856
Free energy at 298.15 K (Hartree): -403.187492
Heat capacity at 298.15 K (cal/mol K): 34.751
Atomization energy at 0 K (kcal/mol): -1928.7185649991
Atomization energy at 298.15 K (kcal/mol): -1940.4341580291
Atomization enthalpy at 298.15 K (kcal/mol): -1951.695434543
Atomization free energy at 298.15 K (kcal/mol): -1794.4542293231