Molecule SMILES: CCC1(C(=O)CO1)CC
Rotational constants A, B, C (GHz): 2.06763, 1.43377, 1.23822
Dipole moment mu (Debye): 1.1424
Isotropic polarizability alpha (Bohr^3): 78.36
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): -0.0287
HOMO-LUMO gap (Hartree): 0.2214
Electronic spatial extent r2 (Bohr^2): 1189.3245
Zero-point vibrational energy (Hartree): 0.179569
Internal energy at 0 K (Hartree): -424.237338
Internal energy at 298.15 K (Hartree): -424.227243
Enthalpy at 298.15 K (Hartree): -424.226299
Free energy at 298.15 K (Hartree): -424.272387
Heat capacity at 298.15 K (cal/mol K): 36.642
Atomization energy at 0 K (kcal/mol): -1993.9098475001
Atomization energy at 298.15 K (kcal/mol): -2006.2391443321
Atomization enthalpy at 298.15 K (kcal/mol): -2018.09404436
Atomization free energy at 298.15 K (kcal/mol): -1853.02152682