Molecule SMILES: C1COCC(=C1)C=O
Rotational constants A, B, C (GHz): 4.51292, 1.48874, 1.16447
Dipole moment mu (Debye): 3.6583
Isotropic polarizability alpha (Bohr^3): 69.71
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): -0.0568
HOMO-LUMO gap (Hartree): 0.1936
Electronic spatial extent r2 (Bohr^2): 993.1445
Zero-point vibrational energy (Hartree): 0.131352
Internal energy at 0 K (Hartree): -383.76104
Internal energy at 298.15 K (Hartree): -383.753876
Enthalpy at 298.15 K (Hartree): -383.752932
Free energy at 298.15 K (Hartree): -383.792604
Heat capacity at 298.15 K (cal/mol K): 26.529
Atomization energy at 0 K (kcal/mol): -1599.561856594
Atomization energy at 298.15 K (kcal/mol): -1609.286991076
Atomization enthalpy at 298.15 K (kcal/mol): -1618.177538588
Atomization free energy at 298.15 K (kcal/mol): -1492.3557089981