Molecule SMILES: CC1(C(=O)CCO1)C
Rotational constants A, B, C (GHz): 2.53627, 2.27668, 1.66422
Dipole moment mu (Debye): 1.6432
Isotropic polarizability alpha (Bohr^3): 67.38
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): -0.0223
HOMO-LUMO gap (Hartree): 0.2161
Electronic spatial extent r2 (Bohr^2): 873.139
Zero-point vibrational energy (Hartree): 0.152327
Internal energy at 0 K (Hartree): -384.975788
Internal energy at 298.15 K (Hartree): -384.967493
Enthalpy at 298.15 K (Hartree): -384.966549
Free energy at 298.15 K (Hartree): -385.008222
Heat capacity at 298.15 K (cal/mol K): 30.884
Atomization energy at 0 K (kcal/mol): -1733.9755394121
Atomization energy at 298.15 K (kcal/mol): -1744.768066703
Atomization enthalpy at 298.15 K (kcal/mol): -1754.844606225
Atomization free energy at 298.15 K (kcal/mol): -1613.944362874