Molecule SMILES: CC(CC#N)C1(O)CC1
Rotational constants A, B, C (GHz): 3.29682, 0.96207, 0.84254
Dipole moment mu (Debye): 5.2614
Isotropic polarizability alpha (Bohr^3): 79.37
HOMO energy (Hartree): -0.2558
LUMO energy (Hartree): 0.0397
HOMO-LUMO gap (Hartree): 0.2955
Electronic spatial extent r2 (Bohr^2): 1398.9744
Zero-point vibrational energy (Hartree): 0.168588
Internal energy at 0 K (Hartree): -403.150665
Internal energy at 298.15 K (Hartree): -403.140561
Enthalpy at 298.15 K (Hartree): -403.139617
Free energy at 298.15 K (Hartree): -403.186033
Heat capacity at 298.15 K (cal/mol K): 36.932
Atomization energy at 0 K (kcal/mol): -1927.593441362
Atomization energy at 298.15 K (kcal/mol): -1939.0285378691
Atomization enthalpy at 298.15 K (kcal/mol): -1950.290441892
Atomization free energy at 298.15 K (kcal/mol): -1793.538693692