Molecule SMILES: CCC1C2OC2C1C=O
Rotational constants A, B, C (GHz): 1.99694, 1.63171, 1.04568
Dipole moment mu (Debye): 3.0663
Isotropic polarizability alpha (Bohr^3): 75.19
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): -0.0299
HOMO-LUMO gap (Hartree): 0.2131
Electronic spatial extent r2 (Bohr^2): 1181.8737
Zero-point vibrational energy (Hartree): 0.157508
Internal energy at 0 K (Hartree): -422.994648
Internal energy at 298.15 K (Hartree): -422.985725
Enthalpy at 298.15 K (Hartree): -422.984781
Free energy at 298.15 K (Hartree): -423.028959
Heat capacity at 298.15 K (cal/mol K): 32.597
Atomization energy at 0 K (kcal/mol): -1841.9623082041
Atomization energy at 298.15 K (kcal/mol): -1853.249940096
Atomization enthalpy at 298.15 K (kcal/mol): -1863.918848114
Atomization free energy at 298.15 K (kcal/mol): -1713.981847654