Molecule SMILES: CC(O)C1CCC1(C)O
Rotational constants A, B, C (GHz): 2.28873, 1.31007, 1.04341
Dipole moment mu (Debye): 2.5829
Isotropic polarizability alpha (Bohr^3): 81.62
HOMO energy (Hartree): -0.2545
LUMO energy (Hartree): 0.0669
HOMO-LUMO gap (Hartree): 0.3213
Electronic spatial extent r2 (Bohr^2): 1280.7777
Zero-point vibrational energy (Hartree): 0.203656
Internal energy at 0 K (Hartree): -425.42359
Internal energy at 298.15 K (Hartree): -425.413231
Enthalpy at 298.15 K (Hartree): -425.412287
Free energy at 298.15 K (Hartree): -425.458316
Heat capacity at 298.15 K (cal/mol K): 39.656
Atomization energy at 0 K (kcal/mol): -2110.4420338541
Atomization energy at 298.15 K (kcal/mol): -2124.382773798
Atomization enthalpy at 298.15 K (kcal/mol): -2137.423665836
Atomization free energy at 298.15 K (kcal/mol): -1955.9800659951