Molecule SMILES: CCC1C2OC1C2CO
Rotational constants A, B, C (GHz): 2.87838, 0.99791, 0.86182
Dipole moment mu (Debye): 2.9615
Isotropic polarizability alpha (Bohr^3): 79.42
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): 0.0675
HOMO-LUMO gap (Hartree): 0.3023
Electronic spatial extent r2 (Bohr^2): 1438.2245
Zero-point vibrational energy (Hartree): 0.1813
Internal energy at 0 K (Hartree): -424.146389
Internal energy at 298.15 K (Hartree): -424.13704
Enthalpy at 298.15 K (Hartree): -424.136095
Free energy at 298.15 K (Hartree): -424.18113
Heat capacity at 298.15 K (cal/mol K): 34.733
Atomization energy at 0 K (kcal/mol): -1936.8385314591
Atomization energy at 298.15 K (kcal/mol): -1949.635950005
Atomization enthalpy at 298.15 K (kcal/mol): -1961.4902225241
Atomization free energy at 298.15 K (kcal/mol): -1795.756938007