Molecule SMILES: CC(O)C1COCC=C1
Rotational constants A, B, C (GHz): 3.18715, 1.08512, 0.99505
Dipole moment mu (Debye): 1.7052
Isotropic polarizability alpha (Bohr^3): 80.6
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): 0.0087
HOMO-LUMO gap (Hartree): 0.2517
Electronic spatial extent r2 (Bohr^2): 1296.9554
Zero-point vibrational energy (Hartree): 0.182769
Internal energy at 0 K (Hartree): -424.22847
Internal energy at 298.15 K (Hartree): -424.219375
Enthalpy at 298.15 K (Hartree): -424.218431
Free energy at 298.15 K (Hartree): -424.26219
Heat capacity at 298.15 K (cal/mol K): 34.738
Atomization energy at 0 K (kcal/mol): -1988.3450976881
Atomization energy at 298.15 K (kcal/mol): -2001.30190352
Atomization enthalpy at 298.15 K (kcal/mol): -2013.156803548
Atomization free energy at 298.15 K (kcal/mol): -1846.622817547