Molecule SMILES: CCC1(O)C(C)C1C
Rotational constants A, B, C (GHz): 2.41424, 1.57915, 1.42058
Dipole moment mu (Debye): 1.3573
Isotropic polarizability alpha (Bohr^3): 78.24
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): 0.0732
HOMO-LUMO gap (Hartree): 0.3138
Electronic spatial extent r2 (Bohr^2): 1082.743
Zero-point vibrational energy (Hartree): 0.197746
Internal energy at 0 K (Hartree): -350.200098
Internal energy at 298.15 K (Hartree): -350.190005
Enthalpy at 298.15 K (Hartree): -350.189061
Free energy at 298.15 K (Hartree): -350.234295
Heat capacity at 298.15 K (cal/mol K): 37.29
Atomization energy at 0 K (kcal/mol): -2010.7226961371
Atomization energy at 298.15 K (kcal/mol): -2023.941800731
Atomization enthalpy at 298.15 K (kcal/mol): -2036.390324273
Atomization free energy at 298.15 K (kcal/mol): -1865.311918094