Molecule SMILES: CC1(CC1)OCCC=O
Rotational constants A, B, C (GHz): 4.28084, 0.64822, 0.61776
Dipole moment mu (Debye): 2.8741
Isotropic polarizability alpha (Bohr^3): 80.93
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): -0.0249
HOMO-LUMO gap (Hartree): 0.2267
Electronic spatial extent r2 (Bohr^2): 1841.3963
Zero-point vibrational energy (Hartree): 0.178929
Internal energy at 0 K (Hartree): -424.214669
Internal energy at 298.15 K (Hartree): -424.204353
Enthalpy at 298.15 K (Hartree): -424.203409
Free energy at 298.15 K (Hartree): -424.251433
Heat capacity at 298.15 K (cal/mol K): 36.611
Atomization energy at 0 K (kcal/mol): -1979.6848459791
Atomization energy at 298.15 K (kcal/mol): -1991.8754633221
Atomization enthalpy at 298.15 K (kcal/mol): -2003.7303633501
Atomization free energy at 298.15 K (kcal/mol): -1839.872703234