Molecule SMILES: CC(C)(O)C1(CO1)C#N
Rotational constants A, B, C (GHz): 2.13926, 1.58662, 1.23181
Dipole moment mu (Debye): 2.5916
Isotropic polarizability alpha (Bohr^3): 72.01
HOMO energy (Hartree): -0.2862
LUMO energy (Hartree): -0.0027
HOMO-LUMO gap (Hartree): 0.2835
Electronic spatial extent r2 (Bohr^2): 1089.803
Zero-point vibrational energy (Hartree): 0.144493
Internal energy at 0 K (Hartree): -439.080694
Internal energy at 298.15 K (Hartree): -439.071132
Enthalpy at 298.15 K (Hartree): -439.070187
Free energy at 298.15 K (Hartree): -439.114503
Heat capacity at 298.15 K (cal/mol K): 35.774
Atomization energy at 0 K (kcal/mol): -1747.3527762741
Atomization energy at 298.15 K (kcal/mol): -1757.350249662
Atomization enthalpy at 298.15 K (kcal/mol): -1767.425534166
Atomization free energy at 298.15 K (kcal/mol): -1625.434680173