Molecule SMILES: C1COCC(=C1)CC=O
Rotational constants A, B, C (GHz): 3.5448, 0.98647, 0.84894
Dipole moment mu (Debye): 3.3773
Isotropic polarizability alpha (Bohr^3): 79.69
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): -0.0322
HOMO-LUMO gap (Hartree): 0.2083
Electronic spatial extent r2 (Bohr^2): 1372.48
Zero-point vibrational energy (Hartree): 0.159108
Internal energy at 0 K (Hartree): -423.041548
Internal energy at 298.15 K (Hartree): -423.032815
Enthalpy at 298.15 K (Hartree): -423.031871
Free energy at 298.15 K (Hartree): -423.076316
Heat capacity at 298.15 K (cal/mol K): 31.683
Atomization energy at 0 K (kcal/mol): -1871.392480304
Atomization energy at 298.15 K (kcal/mol): -1882.7993389061
Atomization enthalpy at 298.15 K (kcal/mol): -1893.468246924
Atomization free energy at 298.15 K (kcal/mol): -1743.6987913671