Molecule SMILES: CC1(CO1)C(O)CC#N
Rotational constants A, B, C (GHz): 3.50826, 0.98728, 0.84868
Dipole moment mu (Debye): 5.2535
Isotropic polarizability alpha (Bohr^3): 72.36
HOMO energy (Hartree): -0.2829
LUMO energy (Hartree): 0.0331
HOMO-LUMO gap (Hartree): 0.3161
Electronic spatial extent r2 (Bohr^2): 1348.93
Zero-point vibrational energy (Hartree): 0.145864
Internal energy at 0 K (Hartree): -439.080152
Internal energy at 298.15 K (Hartree): -439.070803
Enthalpy at 298.15 K (Hartree): -439.069859
Free energy at 298.15 K (Hartree): -439.114603
Heat capacity at 298.15 K (cal/mol K): 34.277
Atomization energy at 0 K (kcal/mol): -1747.0126663961
Atomization energy at 298.15 K (kcal/mol): -1757.143799201
Atomization enthalpy at 298.15 K (kcal/mol): -1767.219711214
Atomization free energy at 298.15 K (kcal/mol): -1625.497431073