Molecule SMILES: CC1OCCC(CO)=C1
Rotational constants A, B, C (GHz): 2.53733, 1.1873, 0.85657
Dipole moment mu (Debye): 2.3481
Isotropic polarizability alpha (Bohr^3): 82.33
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): 0.0286
HOMO-LUMO gap (Hartree): 0.2599
Electronic spatial extent r2 (Bohr^2): 1382.433
Zero-point vibrational energy (Hartree): 0.182159
Internal energy at 0 K (Hartree): -424.233235
Internal energy at 298.15 K (Hartree): -424.22379
Enthalpy at 298.15 K (Hartree): -424.222846
Free energy at 298.15 K (Hartree): -424.267597
Heat capacity at 298.15 K (cal/mol K): 35.134
Atomization energy at 0 K (kcal/mol): -1991.335178073
Atomization energy at 298.15 K (kcal/mol): -2004.072355755
Atomization enthalpy at 298.15 K (kcal/mol): -2015.927255783
Atomization free energy at 298.15 K (kcal/mol): -1850.0157587101