Molecule SMILES: CC1C(C#N)C(O)C1=O
Rotational constants A, B, C (GHz): 1.88679, 1.7877, 1.15919
Dipole moment mu (Debye): 3.7923
Isotropic polarizability alpha (Bohr^3): 69.19
HOMO energy (Hartree): -0.2589
LUMO energy (Hartree): -0.0483
HOMO-LUMO gap (Hartree): 0.2106
Electronic spatial extent r2 (Bohr^2): 1084.8435
Zero-point vibrational energy (Hartree): 0.122406
Internal energy at 0 K (Hartree): -437.902572
Internal energy at 298.15 K (Hartree): -437.893414
Enthalpy at 298.15 K (Hartree): -437.89247
Free energy at 298.15 K (Hartree): -437.936791
Heat capacity at 298.15 K (cal/mol K): 32.461
Atomization energy at 0 K (kcal/mol): -1635.9222380901
Atomization energy at 298.15 K (kcal/mol): -1644.3961196261
Atomization enthalpy at 298.15 K (kcal/mol): -1653.2860396291
Atomization free energy at 298.15 K (kcal/mol): -1527.6323824511