Molecule SMILES: OC1COCC(=O)C=C1
Rotational constants A, B, C (GHz): 2.99565, 1.33463, 1.03058
Dipole moment mu (Debye): 1.7704
Isotropic polarizability alpha (Bohr^3): 72.36
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): -0.0648
HOMO-LUMO gap (Hartree): 0.182
Electronic spatial extent r2 (Bohr^2): 1138.2028
Zero-point vibrational energy (Hartree): 0.136667
Internal energy at 0 K (Hartree): -458.970658
Internal energy at 298.15 K (Hartree): -458.962588
Enthalpy at 298.15 K (Hartree): -458.961644
Free energy at 298.15 K (Hartree): -459.00373
Heat capacity at 298.15 K (cal/mol K): 30.459
Atomization energy at 0 K (kcal/mol): -1690.5751344451
Atomization energy at 298.15 K (kcal/mol): -1700.620298517
Atomization enthalpy at 298.15 K (kcal/mol): -1710.103214525
Atomization free energy at 298.15 K (kcal/mol): -1574.9321283441