Molecule SMILES: C1CC=C(C(=O)C1)CO
Rotational constants A, B, C (GHz): 2.4574, 1.36946, 0.91152
Dipole moment mu (Debye): 2.0734
Isotropic polarizability alpha (Bohr^3): 79.34
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): -0.0419
HOMO-LUMO gap (Hartree): 0.194
Electronic spatial extent r2 (Bohr^2): 1271.5935
Zero-point vibrational energy (Hartree): 0.159807
Internal energy at 0 K (Hartree): -423.065589
Internal energy at 298.15 K (Hartree): -423.056793
Enthalpy at 298.15 K (Hartree): -423.055849
Free energy at 298.15 K (Hartree): -423.09929
Heat capacity at 298.15 K (cal/mol K): 32.742
Atomization energy at 0 K (kcal/mol): -1886.4784241731
Atomization energy at 298.15 K (kcal/mol): -1897.8457497081
Atomization enthalpy at 298.15 K (kcal/mol): -1908.514657726
Atomization free energy at 298.15 K (kcal/mol): -1758.1151831331